CID 60952

N-(phenoxycarbonyl)-l-valine methyl ester

Structural Information

Molecular Formula
C13H17NO4
SMILES
CC(C)[C@@H](C(=O)OC)NC(=O)OC1=CC=CC=C1
InChI
InChI=1S/C13H17NO4/c1-9(2)11(12(15)17-3)14-13(16)18-10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,14,16)/t11-/m0/s1
InChIKey
HVZNBHBPOHUKAF-NSHDSACASA-N
Compound name
methyl (2S)-3-methyl-2-(phenoxycarbonylamino)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

251.11575 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.12303 158.0
[M+Na]+ 274.10497 162.3
[M-H]- 250.10847 161.2
[M+NH4]+ 269.14957 174.4
[M+K]+ 290.07891 162.5
[M+H-H2O]+ 234.11301 151.0
[M+HCOO]- 296.11395 179.6
[M+CH3COO]- 310.12960 196.2
[M+Na-2H]- 272.09042 159.4
[M]+ 251.11520 160.2
[M]- 251.11630 160.2
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