CID 3608861

N,n'-bis(carbobenzyloxy)lysylvaline methyl ester

Structural Information

Molecular Formula
C28H37N3O7
SMILES
CC(C)C(C(=O)OC)NC(=O)C(CCCCNC(=O)OCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C28H37N3O7/c1-20(2)24(26(33)36-3)31-25(32)23(30-28(35)38-19-22-14-8-5-9-15-22)16-10-11-17-29-27(34)37-18-21-12-6-4-7-13-21/h4-9,12-15,20,23-24H,10-11,16-19H2,1-3H3,(H,29,34)(H,30,35)(H,31,32)
InChIKey
QCZQCQCZWMZCBE-UHFFFAOYSA-N
Compound name
methyl 2-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.2631 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.27038 230.1
[M+Na]+ 550.25232 226.1
[M-H]- 526.25582 233.9
[M+NH4]+ 545.29692 233.0
[M+K]+ 566.22626 226.5
[M+H-H2O]+ 510.26036 218.8
[M+HCOO]- 572.26130 247.8
[M+CH3COO]- 586.27695 252.4
[M+Na-2H]- 548.23777 224.9
[M]+ 527.26255 233.9
[M]- 527.26365 233.9
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.