CID 80999

25305-87-7

Structural Information

Molecular Formula
C43H50N3O6S2
SMILES
CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC(=C(C=C2)C(=C3C=CC(=[N+](CC)CC)C=C3)C4=C(C=C(C=C4)N(CC)CC5=CC(=CC=C5)S(=O)(=O)O)C)C
InChI
InChI=1S/C43H49N3O6S2/c1-7-44(8-2)36-19-17-35(18-20-36)43(41-23-21-37(25-31(41)5)45(9-3)29-33-13-11-15-39(27-33)53(47,48)49)42-24-22-38(26-32(42)6)46(10-4)30-34-14-12-16-40(28-34)54(50,51)52/h11-28H,7-10,29-30H2,1-6H3,(H-,47,48,49,50,51,52)/p+1
InChIKey
WYDXPOIAYSTTES-UHFFFAOYSA-O
Compound name
[4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

157
Patents

768.3141 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.32138 268.3
[M+Na]+ 791.30332 279.7
[M+NH4]+ 786.34792 271.4
[M+K]+ 807.27726 271.2
[M-H]- 767.30682 277.9
[M+Na-2H]- 789.28877 279.7
[M]+ 768.31355 273.7
[M]- 768.31465 273.7
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