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 285.7
[M+Na]+ 860.14152 297.7
[M-H]- 836.14502 290.8
[M+NH4]+ 855.18612 292.5
[M+K]+ 876.11546 285.3
[M+H-H2O]+ 820.14956 268.5
[M+HCOO]- 882.15050 292.9
[M+CH3COO]- 896.16615 295.2
[M+Na-2H]- 858.12697 315.8
[M]+ 837.15175 331.3
[M]- 837.15285 331.3
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.