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
3
Annotation Hits

0
References

41
Patents

309.1035 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.110776 172.9
[M+Na]+ 332.092718 175.3
[M-H]- 308.096224 174.0
[M+NH4]+ 327.137323 186.1
[M+K]+ 348.066658 172.9
[M+H-H2O]+ 292.100760 165.6
[M+HCOO]- 354.101701 185.8
[M+CH3COO]- 368.117351 204.8
[M+Na-2H]- 330.078166 169.5
[M]+ 309.10295142 174.8
[M]- 309.10404858 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

patents stripe