CID 3015109

Benzyl-[4-[(2,4-disulfophenyl)-[4-(1-phenylpropan-2-ylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium

Structural Information

Molecular Formula
C37H37N2O6S2
SMILES
CC[N+](=C1C=CC(=C(C2=CC=C(C=C2)NC(C)CC3=CC=CC=C3)C4=C(C=C(C=C4)S(=O)(=O)O)S(=O)(=O)O)C=C1)CC5=CC=CC=C5
InChI
InChI=1S/C37H36N2O6S2/c1-3-39(26-29-12-8-5-9-13-29)33-20-16-31(17-21-33)37(35-23-22-34(46(40,41)42)25-36(35)47(43,44)45)30-14-18-32(19-15-30)38-27(2)24-28-10-6-4-7-11-28/h4-23,25,27H,3,24,26H2,1-2H3,(H2,40,41,42,43,44,45)/p+1
InChIKey
YHBSTZDJKCBGES-UHFFFAOYSA-O
Compound name
benzyl-[4-[(2,4-disulfophenyl)-[4-(1-phenylpropan-2-ylamino)phenyl]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

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.216576 254.7
[M+Na]+ 692.198518 252.9
[M-H]- 668.202024 265.1
[M+NH4]+ 687.243123 250.8
[M+K]+ 708.172458 240.8
[M+H-H2O]+ 652.206560 245.0
[M+HCOO]- 714.207501 259.2
[M+CH3COO]- 728.223151 259.7
[M+Na-2H]- 690.183966 258.6
[M]+ 669.20875142 252.4
[M]- 669.20984858 252.4
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.