CID 416524

Chembl1091757

Structural Information

Molecular Formula
C34H29N9O8S2
SMILES
CC1=C(C=CC(=C1)NC(=O)C2=CC=C(C=C2)N)N=NC3=C(C=C(C(=C3)NC(=O)C)N=NC4=CC=C(C=C4)N=NC5=CC=C(C=C5)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H29N9O8S2/c1-20-17-27(37-34(45)22-3-5-23(35)6-4-22)13-16-29(20)41-43-32-18-30(36-21(2)44)31(19-33(32)53(49,50)51)42-40-25-9-7-24(8-10-25)38-39-26-11-14-28(15-12-26)52(46,47)48/h3-19H,35H2,1-2H3,(H,36,44)(H,37,45)(H,46,47,48)(H,49,50,51)
InChIKey
VLTOAILMNHIVPM-UHFFFAOYSA-N
Compound name
4-acetamido-2-[[4-[(4-aminobenzoyl)amino]-2-methylphenyl]diazenyl]-5-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

755.1581 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.16538 276.7
[M+Na]+ 778.14732 287.6
[M-H]- 754.15082 280.7
[M+NH4]+ 773.19192 283.2
[M+K]+ 794.12126 278.2
[M+H-H2O]+ 738.15536 258.6
[M+HCOO]- 800.15630 283.6
[M+CH3COO]- 814.17195 308.1
[M+Na-2H]- 776.13277 309.2
[M]+ 755.15755 324.1
[M]- 755.15865 324.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.