CID 44151879

Einecs 306-565-2

Structural Information

Molecular Formula
C43H50N3O6S2
SMILES
CCN(C1=CC(=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=C(C=C(C=C3)N(CC)C(C4=CC=CC=C4)S(=O)(=O)O)C)C)C(C5=CC=CC=C5)S(=O)(=O)O
InChI
InChI=1S/C43H49N3O6S2/c1-7-44(8-2)36-23-21-33(22-24-36)41(39-27-25-37(29-31(39)5)45(9-3)42(53(47,48)49)34-17-13-11-14-18-34)40-28-26-38(30-32(40)6)46(10-4)43(54(50,51)52)35-19-15-12-16-20-35/h11-30,42-43H,7-10H2,1-6H3,(H-,47,48,49,50,51,52)/p+1
InChIKey
HMYHLIADMUCKOO-UHFFFAOYSA-O
Compound name
[4-[bis[4-[ethyl-[phenyl(sulfo)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

768.3141 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.32138 274.5
[M+Na]+ 791.30332 269.0
[M-H]- 767.30682 285.9
[M+NH4]+ 786.34792 267.3
[M+K]+ 807.27726 260.5
[M+H-H2O]+ 751.31136 263.7
[M+HCOO]- 813.31230 277.5
[M+CH3COO]- 827.32795 287.1
[M+Na-2H]- 789.28877 275.8
[M]+ 768.31355 275.4
[M]- 768.31465 275.4
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.