CID 3008183

D-phenylalanine, n-[(phenylmethoxy)carbonyl]-s-(phenylmethyl)-l-cysteinyl-

Structural Information

Molecular Formula
C27H28N2O5S
SMILES
C1=CC=C(C=C1)C[C@H](C(=O)O)NC(=O)[C@H](CSCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C27H28N2O5S/c30-25(28-23(26(31)32)16-20-10-4-1-5-11-20)24(19-35-18-22-14-8-3-9-15-22)29-27(33)34-17-21-12-6-2-7-13-21/h1-15,23-24H,16-19H2,(H,28,30)(H,29,33)(H,31,32)/t23-,24+/m1/s1
InChIKey
DFCOZODNTFAUCT-RPWUZVMVSA-N
Compound name
(2R)-2-[[(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

492.1719 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.17918 217.5
[M+Na]+ 515.16112 215.8
[M-H]- 491.16462 223.3
[M+NH4]+ 510.20572 221.6
[M+K]+ 531.13506 211.5
[M+H-H2O]+ 475.16916 206.7
[M+HCOO]- 537.17010 230.6
[M+CH3COO]- 551.18575 238.1
[M+Na-2H]- 513.14657 215.5
[M]+ 492.17135 218.8
[M]- 492.17245 218.8
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.