CID 455422

Cbz-phe-psi((r,r)-trans-epoxide)gly-val

Structural Information

Molecular Formula
C27H33N3O7
SMILES
CC(C)[C@@H](C(=O)O)NC(=O)CNC(=O)C[C@@H]1[C@H](O1)[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C27H33N3O7/c1-17(2)24(26(33)34)30-23(32)15-28-22(31)14-21-25(37-21)20(13-18-9-5-3-6-10-18)29-27(35)36-16-19-11-7-4-8-12-19/h3-12,17,20-21,24-25H,13-16H2,1-2H3,(H,28,31)(H,29,35)(H,30,32)(H,33,34)/t20-,21+,24-,25+/m0/s1
InChIKey
HWQQUDCAYYKRLO-PEARBKPGSA-N
Compound name
(2S)-3-methyl-2-[[2-[[2-[(2R,3R)-3-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxiran-2-yl]acetyl]amino]acetyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.23184 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.23912 212.9
[M+Na]+ 534.22106 212.1
[M-H]- 510.22456 220.5
[M+NH4]+ 529.26566 210.7
[M+K]+ 550.19500 211.0
[M+H-H2O]+ 494.22910 203.6
[M+HCOO]- 556.23004 229.6
[M+CH3COO]- 570.24569 249.7
[M+Na-2H]- 532.20651 209.6
[M]+ 511.23129 217.7
[M]- 511.23239 217.7
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.