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]+ 324.126416 177.7
[M+Na]+ 346.108358 180.4
[M-H]- 322.111864 180.2
[M+NH4]+ 341.152963 191.3
[M+K]+ 362.082298 178.6
[M+H-H2O]+ 306.116400 170.1
[M+HCOO]- 368.117341 191.9
[M+CH3COO]- 382.132991 208.8
[M+Na-2H]- 344.093806 174.3
[M]+ 323.11859142 181.8
[M]- 323.11968858 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