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

688
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.