CID 16131488

Mdl102749

Structural Information

Molecular Formula
C67H56N10O29S8
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)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
InChI
InChI=1S/C67H56N10O29S8/c1-35-3-7-37(8-4-35)68-63(78)70-39-11-19-47(55(27-39)107(83,84)85)49-21-13-41(29-57(49)109(89,90)91)72-65(80)74-43-15-23-51(59(31-43)111(95,96)97)53-25-17-45(33-61(53)113(101,102)103)76-67(82)77-46-18-26-54(62(34-46)114(104,105)106)52-24-16-44(32-60(52)112(98,99)100)75-66(81)73-42-14-22-50(58(30-42)110(92,93)94)48-20-12-40(28-56(48)108(86,87)88)71-64(79)69-38-9-5-36(2)6-10-38/h3-34H,1-2H3,(H2,68,70,78)(H2,69,71,79)(H2,72,74,80)(H2,73,75,81)(H2,76,77,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)(H,101,102,103)(H,104,105,106)
InChIKey
ZRKCAEZWVXQWQG-UHFFFAOYSA-N
Compound name
5-[(4-methylphenyl)carbamoylamino]-2-[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]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1720.098 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1721.1053 343.5
[M+Na]+ 1743.0872 356.1
[M-H]- 1719.0907 355.2
[M+NH4]+ 1738.1318 350.7
[M+K]+ 1759.0612 344.6
[M+H-H2O]+ 1703.0953 333.6
[M+HCOO]- 1765.0962 349.5
[M+CH3COO]- 1779.1119 349.2
[M+Na-2H]- 1741.0727 368.5
[M]+ 1720.0975 375.4
[M]- 1720.0985 375.4
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.