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 180.7
[M+Na]+ 368.09272 183.6
[M-H]- 344.09622 184.9
[M+NH4]+ 363.13732 192.4
[M+K]+ 384.06666 179.5
[M+H-H2O]+ 328.10076 172.2
[M+HCOO]- 390.10170 196.2
[M+CH3COO]- 404.11735 207.9
[M+Na-2H]- 366.07817 180.9
[M]+ 345.10295 183.0
[M]- 345.10405 183.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe