CID 416414

Nsc78742

Structural Information

Molecular Formula
C36H33N9O9S2
SMILES
CC1=CC(=C(C=C1N=NC2=C(C=C(C(=C2)NC(=O)C)N=NC3=CC=C(C=C3)S(=O)(=O)O)S(=O)(=O)O)OC)N=NC4=C(C=C(C=C4)NC(=O)C5=CC=C(C=C5)N)C
InChI
InChI=1S/C36H33N9O9S2/c1-20-15-26(39-36(47)23-5-7-24(37)8-6-23)11-14-28(20)41-44-32-16-21(2)29(18-34(32)54-4)42-45-33-17-30(38-22(3)46)31(19-35(33)56(51,52)53)43-40-25-9-12-27(13-10-25)55(48,49)50/h5-19H,37H2,1-4H3,(H,38,46)(H,39,47)(H,48,49,50)(H,51,52,53)
InChIKey
YWRDVZCIZVCEGM-UHFFFAOYSA-N
Compound name
4-acetamido-2-[[4-[[4-[(4-aminobenzoyl)amino]-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

799.18427 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.19155 285.3
[M+Na]+ 822.17349 296.5
[M-H]- 798.17699 289.8
[M+NH4]+ 817.21809 291.9
[M+K]+ 838.14743 286.0
[M+H-H2O]+ 782.18153 267.7
[M+HCOO]- 844.18247 292.2
[M+CH3COO]- 858.19812 294.5
[M+Na-2H]- 820.15894 318.8
[M]+ 799.18372 332.3
[M]- 799.18482 332.3
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.