CID 15537

Benzyl violet 4b parent

Structural Information

Molecular Formula
C39H42N3O6S2
SMILES
CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](C)C)C=C3)C4=CC=C(C=C4)N(CC)CC5=CC(=CC=C5)S(=O)(=O)O
InChI
InChI=1S/C39H41N3O6S2/c1-5-41(27-29-9-7-11-37(25-29)49(43,44)45)35-21-15-32(16-22-35)39(31-13-19-34(20-14-31)40(3)4)33-17-23-36(24-18-33)42(6-2)28-30-10-8-12-38(26-30)50(46,47)48/h7-26H,5-6,27-28H2,1-4H3,(H-,43,44,45,46,47,48)/p+1
InChIKey
IHZXTIBMKNSJCJ-UHFFFAOYSA-O
Compound name
[4-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

7
References

20112
Patents

712.2515 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.25878 250.8
[M+Na]+ 735.24072 262.6
[M+NH4]+ 730.28532 254.7
[M+K]+ 751.21466 254.5
[M-H]- 711.24422 260.5
[M+Na-2H]- 733.22617 263.6
[M]+ 712.25095 256.3
[M]- 712.25205 256.3
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