CID 7010551

N-alpha-t-butyloxycarbonyl-s-(4-methyl-benzyl)-l-cysteine

Structural Information

Molecular Formula
C16H23NO4S
SMILES
CC1=CC=C(C=C1)CSC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C16H23NO4S/c1-11-5-7-12(8-6-11)9-22-10-13(14(18)19)17-15(20)21-16(2,3)4/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKey
CUNVVZWSABRKAL-ZDUSSCGKSA-N
Compound name
(2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

136
Patents

325.13477 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.14205 177.7
[M+Na]+ 348.12399 181.3
[M-H]- 324.12749 179.1
[M+NH4]+ 343.16859 191.1
[M+K]+ 364.09793 178.8
[M+H-H2O]+ 308.13203 170.8
[M+HCOO]- 370.13297 190.7
[M+CH3COO]- 384.14862 207.0
[M+Na-2H]- 346.10944 176.3
[M]+ 325.13422 181.6
[M]- 325.13532 181.6
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