CID 5742684

D-alanine, n-[(phenylmethoxy)carbonyl]-l-phenylalanyl-d-phenylalanyl-

Structural Information

Molecular Formula
C29H31N3O6
SMILES
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/C29H31N3O6/c1-20(28(35)36)30-26(33)24(17-21-11-5-2-6-12-21)31-27(34)25(18-22-13-7-3-8-14-22)32-29(37)38-19-23-15-9-4-10-16-23/h2-16,20,24-25H,17-19H2,1H3,(H,30,33)(H,31,34)(H,32,37)(H,35,36)/t20-,24-,25+/m1/s1
InChIKey
NHVDQHTURQUGCY-ZPZUNKDASA-N
Compound name
(2R)-2-[[(2R)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

517.2213 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.22858 223.4
[M+Na]+ 540.21052 219.4
[M-H]- 516.21402 229.2
[M+NH4]+ 535.25512 225.1
[M+K]+ 556.18446 218.1
[M+H-H2O]+ 500.21856 211.9
[M+HCOO]- 562.21950 240.2
[M+CH3COO]- 576.23515 248.8
[M+Na-2H]- 538.19597 220.1
[M]+ 517.22075 221.9
[M]- 517.22185 221.9
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.