CID 44148623

Benzenesulfonic acid, 2-hydroxy-5-((4-((4-((4-hydroxy-3-sulfophenyl)amino)phenyl)(1-methyl-2-phenyl-1h-indol-3-yl)methylene)-2,5-cyclohexadien-1-ylidene)amino)-, monosodium salt

Structural Information

Molecular Formula
C40H31N3O8S2
SMILES
CN1C2=CC=CC=C2C(=C1C3=CC=CC=C3)C(=C4C=CC(=NC5=CC(=C(C=C5)O)S(=O)(=O)O)C=C4)C6=CC=C(C=C6)NC7=CC(=C(C=C7)O)S(=O)(=O)O
InChI
InChI=1S/C40H31N3O8S2/c1-43-33-10-6-5-9-32(33)39(40(43)27-7-3-2-4-8-27)38(25-11-15-28(16-12-25)41-30-19-21-34(44)36(23-30)52(46,47)48)26-13-17-29(18-14-26)42-31-20-22-35(45)37(24-31)53(49,50)51/h2-24,41,44-45H,1H3,(H,46,47,48)(H,49,50,51)
InChIKey
OOEOSMIDPPREQL-UHFFFAOYSA-N
Compound name
2-hydroxy-5-[4-[[4-(4-hydroxy-3-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]-(1-methyl-2-phenylindol-3-yl)methyl]anilino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

745.1553 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.16258 262.7
[M+Na]+ 768.14452 265.7
[M-H]- 744.14802 275.5
[M+NH4]+ 763.18912 257.2
[M+K]+ 784.11846 260.5
[M+H-H2O]+ 728.15256 252.4
[M+HCOO]- 790.15350 267.8
[M+CH3COO]- 804.16915 264.6
[M+Na-2H]- 766.12997 267.2
[M]+ 745.15475 265.0
[M]- 745.15585 265.0
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.