CID 67412687

1335316-40-9

Structural Information

Molecular Formula
C13H22N2O5
SMILES
C[C@H]1CC[C@H](N1C(=O)[C@H](C(C)C)NC(=O)OC)C(=O)O
InChI
InChI=1S/C13H22N2O5/c1-7(2)10(14-13(19)20-4)11(16)15-8(3)5-6-9(15)12(17)18/h7-10H,5-6H2,1-4H3,(H,14,19)(H,17,18)/t8-,9-,10-/m0/s1
InChIKey
PNAXKGVRCAXIJK-GUBZILKMSA-N
Compound name
(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

145
Patents

286.15286 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.16014 167.0
[M+Na]+ 309.14208 170.5
[M-H]- 285.14558 167.5
[M+NH4]+ 304.18668 181.9
[M+K]+ 325.11602 170.9
[M+H-H2O]+ 269.15012 160.7
[M+HCOO]- 331.15106 183.0
[M+CH3COO]- 345.16671 202.1
[M+Na-2H]- 307.12753 162.0
[M]+ 286.15231 166.6
[M]- 286.15341 166.6
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