CID 160845

6483-73-4

Structural Information

Molecular Formula
C47H41N2O6S2
SMILES
C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C3=CC=C(C=C3)C(=C4C=CC(=[N+](CC5=CC=CC=C5)CC6=CC=CC=C6)C=C4)C7=C(C=C(C=C7)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C47H40N2O6S2/c50-56(51,52)44-29-30-45(46(31-44)57(53,54)55)47(40-21-25-42(26-22-40)48(32-36-13-5-1-6-14-36)33-37-15-7-2-8-16-37)41-23-27-43(28-24-41)49(34-38-17-9-3-10-18-38)35-39-19-11-4-12-20-39/h1-31H,32-35H2,(H-,50,51,52,53,54,55)/p+1
InChIKey
GIOABGLXFBFUBA-UHFFFAOYSA-O
Compound name
dibenzyl-[4-[[4-(dibenzylamino)phenyl]-(2,4-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

285
Patents

793.2406 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.24788 263.3
[M+Na]+ 816.22982 279.1
[M+NH4]+ 811.27442 268.1
[M+K]+ 832.20376 267.8
[M-H]- 792.23332 277.0
[M+Na-2H]- 814.21527 281.0
[M]+ 793.24005 270.8
[M]- 793.24115 270.8
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

patents stripe