CID 173390

75268-67-6

Structural Information

Molecular Formula
C35H31ClN6O8S2
SMILES
CCCCCC1=NC2=C(N1NC3=CC=CC=C3Cl)C4=C(C(=C(C=C4C=C2)S(=O)(=O)O)N=NC5=C(C=CC(=C5)NC(=O)C6=CC=CC=C6)S(=O)(=O)O)O
InChI
InChI=1S/C35H31ClN6O8S2/c1-2-3-5-14-30-38-26-17-15-22-19-29(52(48,49)50)32(34(43)31(22)33(26)42(30)41-25-13-9-8-12-24(25)36)40-39-27-20-23(16-18-28(27)51(45,46)47)37-35(44)21-10-6-4-7-11-21/h4,6-13,15-20,41,43H,2-3,5,14H2,1H3,(H,37,44)(H,45,46,47)(H,48,49,50)
InChIKey
GOKGNZUSEHOUSJ-UHFFFAOYSA-N
Compound name
8-[(5-benzamido-2-sulfophenyl)diazenyl]-1-(2-chloroanilino)-9-hydroxy-2-pentylbenzo[e]benzimidazole-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

762.13336 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.14064 263.5
[M+Na]+ 785.12258 267.6
[M-H]- 761.12608 273.4
[M+NH4]+ 780.16718 259.6
[M+K]+ 801.09652 263.3
[M+H-H2O]+ 745.13062 254.7
[M+HCOO]- 807.13156 268.2
[M+CH3COO]- 821.14721 288.4
[M+Na-2H]- 783.10803 263.9
[M]+ 762.13281 285.3
[M]- 762.13391 285.3
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.