CID 471546

Tert-butyl (2s)-1-((2s,3s)-2-hydroxy-4-phenyl-3-{2-[(phenylmethoxy)carbonylamino]acetylamino}butanoyl)pyrrolidine-2-carboxylate

Structural Information

Molecular Formula
C29H37N3O7
SMILES
CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C29H37N3O7/c1-29(2,3)39-27(36)23-15-10-16-32(23)26(35)25(34)22(17-20-11-6-4-7-12-20)31-24(33)18-30-28(37)38-19-21-13-8-5-9-14-21/h4-9,11-14,22-23,25,34H,10,15-19H2,1-3H3,(H,30,37)(H,31,33)/t22-,23-,25-/m0/s1
InChIKey
AABWDZRFRDEDIV-LSQMVHIFSA-N
Compound name
tert-butyl (2S)-1-[(2S,3S)-2-hydroxy-4-phenyl-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

539.2631 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.27038 227.0
[M+Na]+ 562.25232 223.2
[M-H]- 538.25582 232.1
[M+NH4]+ 557.29692 229.4
[M+K]+ 578.22626 222.9
[M+H-H2O]+ 522.26036 217.1
[M+HCOO]- 584.26130 239.4
[M+CH3COO]- 598.27695 248.0
[M+Na-2H]- 560.23777 221.8
[M]+ 539.26255 226.8
[M]- 539.26365 226.8
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.