CID 416418

Nsc78746

Structural Information

Molecular Formula
C37H35N9O10S2
SMILES
CC1=CC(=C(C=C1N=NC2=C(C=C(C(=C2)C)N=NC3=C(C=C(C(=C3)NC(=O)C)N=NC4=CC=C(C=C4)S(=O)(=O)O)S(=O)(=O)O)OC)OC)NC(=O)C5=CC=C(C=C5)N
InChI
InChI=1S/C37H35N9O10S2/c1-20-14-31(40-37(48)23-6-8-24(38)9-7-23)34(55-4)17-27(20)42-45-32-15-21(2)28(18-35(32)56-5)43-46-33-16-29(39-22(3)47)30(19-36(33)58(52,53)54)44-41-25-10-12-26(13-11-25)57(49,50)51/h6-19H,38H2,1-5H3,(H,39,47)(H,40,48)(H,49,50,51)(H,52,53,54)
InChIKey
MPGJLPSBUDDNPI-UHFFFAOYSA-N
Compound name
4-acetamido-2-[[4-[[4-[(4-aminobenzoyl)amino]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

829.1948 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 830.20208 290.7
[M+Na]+ 852.18402 301.8
[M-H]- 828.18752 295.4
[M+NH4]+ 847.22862 297.3
[M+K]+ 868.15796 290.9
[M+H-H2O]+ 812.19206 273.5
[M+HCOO]- 874.19300 297.4
[M+CH3COO]- 888.20865 299.6
[M+Na-2H]- 850.16947 324.5
[M]+ 829.19425 336.9
[M]- 829.19535 336.9
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.