CID 172504

70224-85-0

Structural Information

Molecular Formula
C39H31N7O11S2
SMILES
CC1=CC(=C(C=C1N=NC2=CC(=C(C=C2)N=NC3=CC4=C(C=CC=C4S(=O)(=O)O)C(=C3)S(=O)(=O)O)C)OC)NC(=O)C5=CC=C(C=C5)N=NC6=CC(=C(C=C6)O)C(=O)O
InChI
InChI=1S/C39H31N7O11S2/c1-21-15-25(11-13-31(21)45-44-27-18-29-28(37(19-27)59(54,55)56)5-4-6-36(29)58(51,52)53)43-46-32-20-35(57-3)33(16-22(32)2)40-38(48)23-7-9-24(10-8-23)41-42-26-12-14-34(47)30(17-26)39(49)50/h4-20,47H,1-3H3,(H,40,48)(H,49,50)(H,51,52,53)(H,54,55,56)
InChIKey
NUOYMMNYBBMZOZ-UHFFFAOYSA-N
Compound name
5-[[4-[[4-[[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-methoxy-5-methylphenyl]carbamoyl]phenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

837.1523 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.15958 270.8
[M+Na]+ 860.14152 277.3
[M+NH4]+ 855.18612 276.0
[M+K]+ 876.11546 273.7
[M-H]- 836.14502 270.7
[M+Na-2H]- 858.12697 296.5
[M]+ 837.15175 274.6
[M]- 837.15285 274.6
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.