CID 16131485

Mdl101509

Structural Information

Molecular Formula
C106H86N16O50S14
SMILES
CC1=CC=C(C=C1)NC(=O)NC2=CC(=C(C=C2)C3=C(C=C(C=C3)NC(=O)NC4=CC(=C(C=C4)C5=C(C=C(C=C5)NC(=O)NC6=CC(=C(C=C6)C7=C(C=C(C=C7)NC(=O)NC8=CC(=C(C=C8)C9=C(C=C(C=C9)NC(=O)NC1=CC(=C(C=C1)C1=C(C=C(C=C1)NC(=O)NC1=CC(=C(C=C1)C1=C(C=C(C=C1)NC(=O)NC1=CC(=C(C=C1)C1=C(C=C(C=C1)NC(=O)NC1=CC=C(C=C1)C)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C106H86N16O50S14/c1-53-3-7-55(8-4-53)107-99(123)109-57-11-25-71(85(39-57)173(131,132)133)73-27-13-59(41-87(73)175(137,138)139)111-101(125)113-61-15-29-75(89(43-61)177(143,144)145)77-31-17-63(45-91(77)179(149,150)151)115-103(127)117-65-19-33-79(93(47-65)181(155,156)157)81-35-21-67(49-95(81)183(161,162)163)119-105(129)121-69-23-37-83(97(51-69)185(167,168)169)84-38-24-70(52-98(84)186(170,171)172)122-106(130)120-68-22-36-82(96(50-68)184(164,165)166)80-34-20-66(48-94(80)182(158,159)160)118-104(128)116-64-18-32-78(92(46-64)180(152,153)154)76-30-16-62(44-90(76)178(146,147)148)114-102(126)112-60-14-28-74(88(42-60)176(140,141)142)72-26-12-58(40-86(72)174(134,135)136)110-100(124)108-56-9-5-54(2)6-10-56/h3-52H,1-2H3,(H2,107,109,123)(H2,108,110,124)(H2,111,113,125)(H2,112,114,126)(H2,115,117,127)(H2,116,118,128)(H2,119,121,129)(H2,120,122,130)(H,131,132,133)(H,134,135,136)(H,137,138,139)(H,140,141,142)(H,143,144,145)(H,146,147,148)(H,149,150,151)(H,152,153,154)(H,155,156,157)(H,158,159,160)(H,161,162,163)(H,164,165,166)(H,167,168,169)(H,170,171,172)
InChIKey
FKILYYFZKCXIMX-UHFFFAOYSA-N
Compound name
5-[(4-methylphenyl)carbamoylamino]-2-[4-[[4-[4-[[4-[4-[[4-[4-[[4-[4-[[4-[4-[[4-[4-[(4-methylphenyl)carbamoylamino]-2-sulfophenyl]-3-sulfophenyl]carbamoylamino]-2-sulfophenyl]-3-sulfophenyl]carbamoylamino]-2-sulfophenyl]-3-sulfophenyl]carbamoylamino]-2-sulfophenyl]-3-sulfophenyl]carbamoylamino]-2-sulfophenyl]-3-sulfophenyl]carbamoylamino]-2-sulfophenyl]-3-sulfophenyl]carbamoylamino]-2-sulfophenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2830.077 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2831.0843 322.8
[M+Na]+ 2853.0662 325.8
[M-H]- 2829.0697 326.2
[M+NH4]+ 2848.1108 324.3
[M+K]+ 2869.0402 322.9
[M+H-H2O]+ 2813.0743 320.3
[M+HCOO]- 2875.0752 323.8
[M+CH3COO]- 2889.0909 323.5
[M+Na-2H]- 2851.0517 329.2
[M]+ 2830.0765 325.5
[M]- 2830.0775 325.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.