CID 61364

Schembl13080057

Structural Information

Molecular Formula
C47H50N3O7S2
SMILES
CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC(=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3C)C5=CC=C(C=C5)NC6=CC=C(C=C6)OCC)C
InChI
InChI=1S/C47H49N3O7S2/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56)/p+1
InChIKey
YVNQAIFQFWTPLQ-UHFFFAOYSA-O
Compound name
[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1112
References

28700
Patents

832.309 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.316276 290.2
[M+Na]+ 855.298218 285.9
[M-H]- 831.301724 303.1
[M+NH4]+ 850.342823 279.8
[M+K]+ 871.272158 276.3
[M+H-H2O]+ 815.306260 277.3
[M+HCOO]- 877.307201 294.1
[M+CH3COO]- 891.322851 295.6
[M+Na-2H]- 853.283666 293.0
[M]+ 832.30845142 291.3
[M]- 832.30954858 291.3
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