CID 69672059

1378388-16-9

Structural Information

Molecular Formula
C12H21NO5
SMILES
CC(C)(C)OC(=O)N1C[C@H](C[C@H]1C(=O)O)COC
InChI
InChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-6-8(7-17-4)5-9(13)10(14)15/h8-9H,5-7H2,1-4H3,(H,14,15)/t8-,9-/m0/s1
InChIKey
OHPUCEUCBHBIAW-IUCAKERBSA-N
Compound name
(2S,4S)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

187
Patents

259.14197 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.149246 159.5
[M+Na]+ 282.131188 165.1
[M-H]- 258.134694 160.1
[M+NH4]+ 277.175793 176.3
[M+K]+ 298.105128 165.2
[M+H-H2O]+ 242.139230 154.1
[M+HCOO]- 304.140171 176.0
[M+CH3COO]- 318.155821 192.2
[M+Na-2H]- 280.116636 159.1
[M]+ 259.14142142 161.6
[M]- 259.14251858 161.6
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