CID 416413

Nsc78741

Structural Information

Molecular Formula
C35H31N9O8S2
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=C(C=C5)S(=O)(=O)O)S(=O)(=O)O)C
InChI
InChI=1S/C35H31N9O8S2/c1-20-16-26(38-35(46)23-4-6-24(36)7-5-23)10-14-29(20)41-40-27-11-15-30(21(2)17-27)42-44-33-18-31(37-22(3)45)32(19-34(33)54(50,51)52)43-39-25-8-12-28(13-9-25)53(47,48)49/h4-19H,36H2,1-3H3,(H,37,45)(H,38,46)(H,47,48,49)(H,50,51,52)
InChIKey
MNQHYHFMPBGDLT-UHFFFAOYSA-N
Compound name
4-acetamido-2-[[4-[[4-[(4-aminobenzoyl)amino]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

769.1737 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.18098 279.8
[M+Na]+ 792.16292 291.1
[M-H]- 768.16642 284.1
[M+NH4]+ 787.20752 286.5
[M+K]+ 808.13686 281.1
[M+H-H2O]+ 752.17096 262.0
[M+HCOO]- 814.17190 286.9
[M+CH3COO]- 828.18755 312.0
[M+Na-2H]- 790.14837 313.0
[M]+ 769.17315 327.7
[M]- 769.17425 327.7
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.