CID 5747956

L-alanine, n-(2-((acetylthio)methyl)-1-oxo-3-phenylpropyl)-, methyl ester, (r)-

Structural Information

Molecular Formula
C16H21NO4S
SMILES
C[C@@H](C(=O)OC)NC(=O)[C@@H](CC1=CC=CC=C1)CSC(=O)C
InChI
InChI=1S/C16H21NO4S/c1-11(16(20)21-3)17-15(19)14(10-22-12(2)18)9-13-7-5-4-6-8-13/h4-8,11,14H,9-10H2,1-3H3,(H,17,19)/t11-,14-/m0/s1
InChIKey
IILAXUDEBIWXHF-FZMZJTMJSA-N
Compound name
methyl (2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

323.11914 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.12642 177.7
[M+Na]+ 346.10836 180.4
[M-H]- 322.11186 180.2
[M+NH4]+ 341.15296 191.3
[M+K]+ 362.08230 178.6
[M+H-H2O]+ 306.11640 170.1
[M+HCOO]- 368.11734 191.9
[M+CH3COO]- 382.13299 208.8
[M+Na-2H]- 344.09381 174.3
[M]+ 323.11859 181.8
[M]- 323.11969 181.8
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