CID 122623

Z-pro-prolinal

Structural Information

Molecular Formula
C18H22N2O4
SMILES
C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)OCC3=CC=CC=C3)C=O
InChI
InChI=1S/C18H22N2O4/c21-12-15-8-4-10-19(15)17(22)16-9-5-11-20(16)18(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,12,15-16H,4-5,8-11,13H2/t15-,16-/m0/s1
InChIKey
ORZXYSPOAVJYRU-HOTGVXAUSA-N
Compound name
benzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

42
References

437
Patents

330.15796 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.16524 179.0
[M+Na]+ 353.14718 182.5
[M-H]- 329.15068 185.4
[M+NH4]+ 348.19178 192.7
[M+K]+ 369.12112 179.9
[M+H-H2O]+ 313.15522 169.9
[M+HCOO]- 375.15616 196.0
[M+CH3COO]- 389.17181 204.5
[M+Na-2H]- 351.13263 174.4
[M]+ 330.15741 176.7
[M]- 330.15851 176.7
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