CID 3008161

L-valine, n-[(phenylmethoxy)carbonyl]-l-phenylalanyl-d-phenylalanyl-

Structural Information

Molecular Formula
C31H35N3O6
SMILES
CC(C)[C@@H](C(=O)O)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C31H35N3O6/c1-21(2)27(30(37)38)34-29(36)25(18-22-12-6-3-7-13-22)32-28(35)26(19-23-14-8-4-9-15-23)33-31(39)40-20-24-16-10-5-11-17-24/h3-17,21,25-27H,18-20H2,1-2H3,(H,32,35)(H,33,39)(H,34,36)(H,37,38)/t25-,26+,27+/m1/s1
InChIKey
PLEDXQFIGMUOJU-PVHODMMVSA-N
Compound name
(2S)-3-methyl-2-[[(2R)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

545.25256 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.25984 231.7
[M+Na]+ 568.24178 226.5
[M-H]- 544.24528 237.1
[M+NH4]+ 563.28638 232.2
[M+K]+ 584.21572 225.7
[M+H-H2O]+ 528.24982 220.1
[M+HCOO]- 590.25076 246.8
[M+CH3COO]- 604.26641 255.3
[M+Na-2H]- 566.22723 226.3
[M]+ 545.25201 230.3
[M]- 545.25311 230.3
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

No patent data available for this compound.