CID 98775

Z-cys(bzl)-oh

Structural Information

Molecular Formula
C18H19NO4S
SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CSCC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C18H19NO4S/c20-17(21)16(13-24-12-15-9-5-2-6-10-15)19-18(22)23-11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,19,22)(H,20,21)/t16-/m0/s1
InChIKey
ATPNWHGYKFXQNF-INIZCTEOSA-N
Compound name
(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

345.1035 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.11078 179.0
[M+Na]+ 368.09272 188.7
[M+NH4]+ 363.13732 185.1
[M+K]+ 384.06666 181.2
[M-H]- 344.09622 181.6
[M+Na-2H]- 366.07817 185.3
[M]+ 345.10295 181.3
[M]- 345.10405 181.3
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.