CID 416419

Nsc78747

Structural Information

Molecular Formula
C38H31N7O9S2
SMILES
CC1=C(C=CC(=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)N)N=NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=C(C=C(C=C6)S(=O)(=O)O)C)S(=O)(=O)O
InChI
InChI=1S/C38H31N7O9S2/c1-21-17-28(41-38(48)24-5-9-27(10-6-24)40-37(47)23-3-7-26(39)8-4-23)12-15-32(21)43-42-29-11-14-31-25(19-29)20-34(56(52,53)54)35(36(31)46)45-44-33-16-13-30(18-22(33)2)55(49,50)51/h3-20,46H,39H2,1-2H3,(H,40,47)(H,41,48)(H,49,50,51)(H,52,53,54)
InChIKey
UNJBQHJKVLTHLE-UHFFFAOYSA-N
Compound name
7-[[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-3-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

793.1625 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.16978 278.2
[M+Na]+ 816.15172 290.6
[M-H]- 792.15522 282.8
[M+NH4]+ 811.19632 285.2
[M+K]+ 832.12566 279.6
[M+H-H2O]+ 776.15976 260.6
[M+HCOO]- 838.16070 285.7
[M+CH3COO]- 852.17635 288.2
[M+Na-2H]- 814.13717 308.5
[M]+ 793.16195 325.5
[M]- 793.16305 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.