CID 416571

Nsc79734

Structural Information

Molecular Formula
C36H31N9O7S
SMILES
CC1=C(C=CC(=C1)NC(=O)C2=CC=C(C=C2)N)N=NC3=CC(=C(C=C3)N=NC4=C(C=C(C(=C4)NC(=O)C)N=NC5=CC=CC(=C5)C(=O)O)S(=O)(=O)O)C
InChI
InChI=1S/C36H31N9O7S/c1-20-15-26(39-35(47)23-7-9-25(37)10-8-23)11-13-29(20)42-41-28-12-14-30(21(2)16-28)43-45-33-18-31(38-22(3)46)32(19-34(33)53(50,51)52)44-40-27-6-4-5-24(17-27)36(48)49/h4-19H,37H2,1-3H3,(H,38,46)(H,39,47)(H,48,49)(H,50,51,52)
InChIKey
NVUVXNHUZFYHLD-UHFFFAOYSA-N
Compound name
3-[[2-acetamido-4-[[4-[[4-[(4-aminobenzoyl)amino]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]-5-sulfophenyl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

733.2067 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.21398 275.5
[M+Na]+ 756.19592 285.0
[M-H]- 732.19942 279.3
[M+NH4]+ 751.24052 281.5
[M+K]+ 772.16986 276.4
[M+H-H2O]+ 716.20396 256.4
[M+HCOO]- 778.20490 282.0
[M+CH3COO]- 792.22055 311.8
[M+Na-2H]- 754.18137 310.6
[M]+ 733.20615 322.4
[M]- 733.20725 322.4
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.