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]+ 439.222756 207.2
[M+Na]+ 461.204698 206.7
[M-H]- 437.208204 213.9
[M+NH4]+ 456.249303 215.0
[M+K]+ 477.178638 204.7
[M+H-H2O]+ 421.212740 196.8
[M+HCOO]- 483.213681 223.3
[M+CH3COO]- 497.229331 229.6
[M+Na-2H]- 459.190146 201.9
[M]+ 438.21493142 207.1
[M]- 438.21602858 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.