CID 124675

N-benzyloxycarbonylvalylprolinal

Structural Information

Molecular Formula
C18H24N2O4
SMILES
CC(C)[C@@H](C(=O)N1CCCC1C=O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C18H24N2O4/c1-13(2)16(17(22)20-10-6-9-15(20)11-21)19-18(23)24-12-14-7-4-3-5-8-14/h3-5,7-8,11,13,15-16H,6,9-10,12H2,1-2H3,(H,19,23)/t15?,16-/m0/s1
InChIKey
QRONLDFFPZYHDZ-LYKKTTPLSA-N
Compound name
benzyl N-[(2S)-1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

332.1736 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.18088 180.0
[M+Na]+ 355.16282 186.8
[M+NH4]+ 350.20742 184.5
[M+K]+ 371.13676 185.0
[M-H]- 331.16632 180.3
[M+Na-2H]- 353.14827 182.5
[M]+ 332.17305 180.4
[M]- 332.17415 180.4
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