CID 416409

Nsc78737

Structural Information

Molecular Formula
C29H27N7O9S2
SMILES
CC1=CC(=C(C=C1N=NC2=CC=C(C=C2)S(=O)(=O)O)OC)N=NC3=CC(=C(C=C3NC(=O)C)NC(=O)C4=CC=C(C=C4)N)S(=O)(=O)O
InChI
InChI=1S/C29H27N7O9S2/c1-16-12-25(27(45-3)14-22(16)34-33-20-8-10-21(11-9-20)46(39,40)41)36-35-24-15-28(47(42,43)44)26(13-23(24)31-17(2)37)32-29(38)18-4-6-19(30)7-5-18/h4-15H,30H2,1-3H3,(H,31,37)(H,32,38)(H,39,40,41)(H,42,43,44)
InChIKey
JKNWPYBYAWGWJD-UHFFFAOYSA-N
Compound name
4-acetamido-2-[(4-aminobenzoyl)amino]-5-[[2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

681.13116 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.13844 257.9
[M+Na]+ 704.12038 268.4
[M-H]- 680.12388 260.8
[M+NH4]+ 699.16498 263.8
[M+K]+ 720.09432 258.2
[M+H-H2O]+ 664.12842 241.1
[M+HCOO]- 726.12936 264.7
[M+CH3COO]- 740.14501 289.7
[M+Na-2H]- 702.10583 288.0
[M]+ 681.13061 299.0
[M]- 681.13171 299.0
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.