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 279.1
[M+Na]+ 816.22982 275.2
[M-H]- 792.23332 293.8
[M+NH4]+ 811.27442 269.5
[M+K]+ 832.20376 264.2
[M+H-H2O]+ 776.23786 266.1
[M+HCOO]- 838.23880 283.4
[M+CH3COO]- 852.25445 279.5
[M+Na-2H]- 814.21527 283.9
[M]+ 793.24005 275.2
[M]- 793.24115 275.2
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