CID 3063133

N-benzyloxycarbonyl-glycyl-prolinal

Structural Information

Molecular Formula
C15H18N2O4
SMILES
C1C[C@H](N(C1)C(=O)CNC(=O)OCC2=CC=CC=C2)C=O
InChI
InChI=1S/C15H18N2O4/c18-10-13-7-4-8-17(13)14(19)9-16-15(20)21-11-12-5-2-1-3-6-12/h1-3,5-6,10,13H,4,7-9,11H2,(H,16,20)/t13-/m0/s1
InChIKey
ABRSIVSXNGBDME-ZDUSSCGKSA-N
Compound name
benzyl N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

290.12665 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.13393 166.9
[M+Na]+ 313.11587 171.0
[M-H]- 289.11937 171.5
[M+NH4]+ 308.16047 181.8
[M+K]+ 329.08981 168.8
[M+H-H2O]+ 273.12391 158.4
[M+HCOO]- 335.12485 188.0
[M+CH3COO]- 349.14050 199.8
[M+Na-2H]- 311.10132 167.5
[M]+ 290.12610 166.5
[M]- 290.12720 166.5
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