CID 174947

72152-67-1

Structural Information

Molecular Formula
C39H31N7O9S
SMILES
CC1=C(C=CC(=C1)C(=O)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=C(C=C(C=C4)C(=O)NC5=CC=C(C=C5)N=NC6=CC(=C(C=C6)O)C(=O)O)C)S(=O)(=O)O)N
InChI
InChI=1S/C39H31N7O9S/c1-20-15-22(3-12-31(20)40)38(50)42-27-9-11-29-24(17-27)18-34(56(53,54)55)35(36(29)48)46-45-32-13-4-23(16-21(32)2)37(49)41-25-5-7-26(8-6-25)43-44-28-10-14-33(47)30(19-28)39(51)52/h3-19,47-48H,40H2,1-2H3,(H,41,49)(H,42,50)(H,51,52)(H,53,54,55)
InChIKey
LHTGLTYGTVYKGE-UHFFFAOYSA-N
Compound name
5-[[4-[[4-[[6-[(4-amino-3-methylbenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-3-methylbenzoyl]amino]phenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

773.19037 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.19765 275.2
[M+Na]+ 796.17959 285.7
[M-H]- 772.18309 279.4
[M+NH4]+ 791.22419 281.5
[M+K]+ 812.15353 276.3
[M+H-H2O]+ 756.18763 256.6
[M+HCOO]- 818.18857 282.1
[M+CH3COO]- 832.20422 284.7
[M+Na-2H]- 794.16504 307.9
[M]+ 773.18982 320.6
[M]- 773.19092 320.6
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.