CID 4369736

Carbobenzyloxyprolylvaline benzyl ester

Structural Information

Molecular Formula
C25H30N2O5
SMILES
CC(C)C(C(=O)OCC1=CC=CC=C1)NC(=O)C2CCCN2C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C25H30N2O5/c1-18(2)22(24(29)31-16-19-10-5-3-6-11-19)26-23(28)21-14-9-15-27(21)25(30)32-17-20-12-7-4-8-13-20/h3-8,10-13,18,21-22H,9,14-17H2,1-2H3,(H,26,28)
InChIKey
GLTFEOBFYYHUIV-UHFFFAOYSA-N
Compound name
benzyl 2-[(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.21548 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.22276 207.2
[M+Na]+ 461.20470 206.7
[M-H]- 437.20820 213.9
[M+NH4]+ 456.24930 215.0
[M+K]+ 477.17864 204.7
[M+H-H2O]+ 421.21274 196.8
[M+HCOO]- 483.21368 223.3
[M+CH3COO]- 497.22933 229.6
[M+Na-2H]- 459.19015 201.9
[M]+ 438.21493 207.1
[M]- 438.21603 207.1
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.