CID 6455285

66225-56-7

Structural Information

Molecular Formula
C37H37N2O6S2
SMILES
CCN(CC1=CC=CC=C1)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC=CC=C4)C=C3)C5=C(C=CC(=C5)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C37H36N2O6S2/c1-3-38(26-28-11-7-5-8-12-28)32-19-15-30(16-20-32)37(35-25-34(46(40,41)42)23-24-36(35)47(43,44)45)31-17-21-33(22-18-31)39(4-2)27-29-13-9-6-10-14-29/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45)/p+1
InChIKey
GNFZUBZIJXYWEM-UHFFFAOYSA-O
Compound name
benzyl-[4-[[4-[benzyl(ethyl)amino]phenyl]-(2,5-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

669.2093 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.21658 257.0
[M+Na]+ 692.19852 255.7
[M-H]- 668.20202 268.7
[M+NH4]+ 687.24312 253.8
[M+K]+ 708.17246 244.2
[M+H-H2O]+ 652.20656 246.7
[M+HCOO]- 714.20750 262.8
[M+CH3COO]- 728.22315 261.5
[M+Na-2H]- 690.18397 260.9
[M]+ 669.20875 256.2
[M]- 669.20985 256.2
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

No patent data available for this compound.