CID 184843

Bencisteine

Structural Information

Molecular Formula
C15H19NO4S
SMILES
CC(CSC[C@@H](C(=O)O)NC(=O)C)C(=O)C1=CC=CC=C1
InChI
InChI=1S/C15H19NO4S/c1-10(14(18)12-6-4-3-5-7-12)8-21-9-13(15(19)20)16-11(2)17/h3-7,10,13H,8-9H2,1-2H3,(H,16,17)(H,19,20)/t10?,13-/m0/s1
InChIKey
FXPSJTKESYQXLX-HQVZTVAUSA-N
Compound name
(2R)-2-acetamido-3-(2-methyl-3-oxo-3-phenylpropyl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

309.1035 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.11078 172.9
[M+Na]+ 332.09272 175.3
[M-H]- 308.09622 174.0
[M+NH4]+ 327.13732 186.1
[M+K]+ 348.06666 172.9
[M+H-H2O]+ 292.10076 165.6
[M+HCOO]- 354.10170 185.8
[M+CH3COO]- 368.11735 204.8
[M+Na-2H]- 330.07817 169.5
[M]+ 309.10295 174.8
[M]- 309.10405 174.8
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.