CID 439540

1160-54-9

Structural Information

Molecular Formula
C15H18N2O5
SMILES
C1C[C@H](N(C1)C(=O)CNC(=O)OCC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C15H18N2O5/c18-13(17-8-4-7-12(17)14(19)20)9-16-15(21)22-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,21)(H,19,20)/t12-/m0/s1
InChIKey
ZTUKZKYDJMGJDC-LBPRGKRZSA-N
Compound name
(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

206
Patents

306.12158 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.128856 169.6
[M+Na]+ 329.110798 172.7
[M-H]- 305.114304 172.9
[M+NH4]+ 324.155403 183.0
[M+K]+ 345.084738 171.0
[M+H-H2O]+ 289.118840 161.4
[M+HCOO]- 351.119781 188.4
[M+CH3COO]- 365.135431 200.6
[M+Na-2H]- 327.096246 168.8
[M]+ 306.12103142 168.2
[M]- 306.12212858 168.2
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