CID 451434

Nf 218

Structural Information

Molecular Formula
C55H48N6O23S6
SMILES
CC1=CC(=C(C(=C1C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C)NC(=O)C4=CC(=CC=C4)NC(=O)NC5=CC=CC(=C5)C(=O)NC6=C(C=C(C(=C6C)C(=O)NC7=C8C(=CC(=CC8=C(C=C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C)C)C
InChI
InChI=1S/C55H48N6O23S6/c1-25-17-27(3)49(29(5)45(25)53(64)58-39-13-15-41(87(73,74)75)37-21-35(85(67,68)69)23-43(47(37)39)89(79,80)81)60-51(62)31-9-7-11-33(19-31)56-55(66)57-34-12-8-10-32(20-34)52(63)61-50-28(4)18-26(2)46(30(50)6)54(65)59-40-14-16-42(88(76,77)78)38-22-36(86(70,71)72)24-44(48(38)40)90(82,83)84/h7-24H,1-6H3,(H,58,64)(H,59,65)(H,60,62)(H,61,63)(H2,56,57,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)
InChIKey
SDVGYHQSOQHQJD-UHFFFAOYSA-N
Compound name
8-[[2,4,6-trimethyl-3-[[3-[[3-[[2,4,6-trimethyl-3-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1352.1095 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1353.1168 319.7
[M+Na]+ 1375.0987 335.0
[M-H]- 1351.1022 331.9
[M+NH4]+ 1370.1433 328.8
[M+K]+ 1391.0727 319.2
[M+H-H2O]+ 1335.1068 309.4
[M+HCOO]- 1397.1077 328.2
[M+CH3COO]- 1411.1234 329.1
[M+Na-2H]- 1373.0842 348.2
[M]+ 1352.1090 364.5
[M]- 1352.1100 364.5
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.