CID 99046

3561-48-6

Structural Information

Molecular Formula
C15H20N2O5S
SMILES
CSCC[C@@H](C(=O)O)NC(=O)CNC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C15H20N2O5S/c1-23-8-7-12(14(19)20)17-13(18)9-16-15(21)22-10-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,16,21)(H,17,18)(H,19,20)/t12-/m0/s1
InChIKey
JXQGLWUIDPXMHD-LBPRGKRZSA-N
Compound name
(2S)-4-methylsulfanyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

340.10928 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.116556 179.2
[M+Na]+ 363.098498 180.8
[M-H]- 339.102004 180.0
[M+NH4]+ 358.143103 190.8
[M+K]+ 379.072438 178.5
[M+H-H2O]+ 323.106540 171.0
[M+HCOO]- 385.107481 194.4
[M+CH3COO]- 399.123131 209.9
[M+Na-2H]- 361.083946 177.7
[M]+ 340.10873142 182.1
[M]- 340.10982858 182.1
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