CID 87863

L-cysteine, n-[(1,1-dimethylethoxy)carbonyl]-s-[(4-methoxyphenyl)methyl]-

Structural Information

Molecular Formula
C16H23NO5S
SMILES
CC(C)(C)OC(=O)N[C@@H](CSCC1=CC=C(C=C1)OC)C(=O)O
InChI
InChI=1S/C16H23NO5S/c1-16(2,3)22-15(20)17-13(14(18)19)10-23-9-11-5-7-12(21-4)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKey
VRTXRNJMNFVTOM-ZDUSSCGKSA-N
Compound name
(2R)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

184
Patents

341.1297 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.13698 180.6
[M+Na]+ 364.11892 184.0
[M-H]- 340.12242 182.0
[M+NH4]+ 359.16352 193.2
[M+K]+ 380.09286 182.1
[M+H-H2O]+ 324.12696 173.5
[M+HCOO]- 386.12790 193.8
[M+CH3COO]- 400.14355 209.1
[M+Na-2H]- 362.10437 179.6
[M]+ 341.12915 186.0
[M]- 341.13025 186.0
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