CID 416559

Nsc79722

Structural Information

Molecular Formula
C33H26N8O5S
SMILES
CC1=CC(=C(C(=C1N)N=NC2=CC=C(C=C2)C(=O)O)N)N=NC3=CC=C(C=C3)SC4=CC=C(C=C4)N=NC5=CC(=C(C=C5)O)C(=O)O
InChI
InChI=1S/C33H26N8O5S/c1-18-16-27(30(35)31(29(18)34)41-38-20-4-2-19(3-5-20)32(43)44)40-37-22-8-13-25(14-9-22)47-24-11-6-21(7-12-24)36-39-23-10-15-28(42)26(17-23)33(45)46/h2-17,42H,34-35H2,1H3,(H,43,44)(H,45,46)
InChIKey
OMYQZIJDBGYBCY-UHFFFAOYSA-N
Compound name
5-[[4-[4-[[2,4-diamino-3-[(4-carboxyphenyl)diazenyl]-5-methylphenyl]diazenyl]phenyl]sulfanylphenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.1747 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.18198 252.1
[M+Na]+ 669.16392 254.9
[M-H]- 645.16742 269.2
[M+NH4]+ 664.20852 250.9
[M+K]+ 685.13786 251.7
[M+H-H2O]+ 629.17196 236.7
[M+HCOO]- 691.17290 277.3
[M+CH3COO]- 705.18855 294.0
[M+Na-2H]- 667.14937 254.7
[M]+ 646.17415 255.0
[M]- 646.17525 255.0
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.