CID 165365

C.i. acid blue 100

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 260.2
[M+Na]+ 759.29822 268.3
[M+NH4]+ 754.34282 262.2
[M+K]+ 775.27216 260.5
[M-H]- 735.30172 266.4
[M+Na-2H]- 757.28367 268.8
[M]+ 736.30845 263.9
[M]- 736.30955 263.9
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.