CID 131632935

N-benzyloxycarbonyl-alanyl-prolinal

Structural Information

Molecular Formula
C16H20N2O4
SMILES
C[C@H](C(=O)N1CCC[C@H]1C=O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C16H20N2O4/c1-12(15(20)18-9-5-8-14(18)10-19)17-16(21)22-11-13-6-3-2-4-7-13/h2-4,6-7,10,12,14H,5,8-9,11H2,1H3,(H,17,21)/t12-,14+/m1/s1
InChIKey
SQXBJJUQJZTQQJ-OCCSQVGLSA-N
Compound name
benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.1423 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.14958 171.7
[M+Na]+ 327.13152 175.0
[M-H]- 303.13502 176.2
[M+NH4]+ 322.17612 185.9
[M+K]+ 343.10546 173.2
[M+H-H2O]+ 287.13956 163.2
[M+HCOO]- 349.14050 191.4
[M+CH3COO]- 363.15615 203.7
[M+Na-2H]- 325.11697 170.6
[M]+ 304.14175 171.0
[M]- 304.14285 171.0
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.