CID 165365

1-butanaminium, n-(4-((4-(butyl(2-sulfoethyl)amino)phenyl)(4-((4-ethoxyphenyl)amino)phenyl)methylene)-2,5-cyclohexadien-1-ylidene)-n-(2-sulfoethyl)-, inner salt, sodium salt (1:1)

Structural Information

Molecular Formula
C39H50N3O7S2
SMILES
CCCCN(CCS(=O)(=O)O)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CCCC)CCS(=O)(=O)O)C=C2)C3=CC=C(C=C3)NC4=CC=C(C=C4)OCC
InChI
InChI=1S/C39H49N3O7S2/c1-4-7-25-41(27-29-50(43,44)45)36-19-11-32(12-20-36)39(31-9-15-34(16-10-31)40-35-17-23-38(24-18-35)49-6-3)33-13-21-37(22-14-33)42(26-8-5-2)28-30-51(46,47)48/h9-24H,4-8,25-30H2,1-3H3,(H2,43,44,45,46,47,48)/p+1
InChIKey
UHDCHFLKSYZLIX-UHFFFAOYSA-O
Compound name
butyl-[4-[[4-[butyl(2-sulfoethyl)amino]phenyl]-[4-(4-ethoxyanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-(2-sulfoethyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

210
Patents

736.309 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.31628 271.2
[M+Na]+ 759.29822 266.0
[M-H]- 735.30172 278.6
[M+NH4]+ 754.34282 265.1
[M+K]+ 775.27216 254.9
[M+H-H2O]+ 719.30626 260.5
[M+HCOO]- 781.30720 276.1
[M+CH3COO]- 795.32285 277.4
[M+Na-2H]- 757.28367 274.2
[M]+ 736.30845 273.9
[M]- 736.30955 273.9
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.