CID 474125

(2s)-n-tert-butyl-1-[(2s,3s)-2-hydroxy-3-[(3-hydroxy-2-methyl-benzoyl)amino]-4-phenyl-butanoyl]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C27H35N3O5
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CCC[C@H]3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C27H35N3O5/c1-17-19(12-8-14-22(17)31)24(33)28-20(16-18-10-6-5-7-11-18)23(32)26(35)30-15-9-13-21(30)25(34)29-27(2,3)4/h5-8,10-12,14,20-21,23,31-32H,9,13,15-16H2,1-4H3,(H,28,33)(H,29,34)/t20-,21-,23-/m0/s1
InChIKey
FPEOICXAYDZOSR-FUDKSRODSA-N
Compound name
(2S)-N-tert-butyl-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.25766 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.26494 216.0
[M+Na]+ 504.24688 214.9
[M-H]- 480.25038 220.8
[M+NH4]+ 499.29148 221.1
[M+K]+ 520.22082 212.6
[M+H-H2O]+ 464.25492 207.2
[M+HCOO]- 526.25586 228.0
[M+CH3COO]- 540.27151 239.7
[M+Na-2H]- 502.23233 210.2
[M]+ 481.25711 212.9
[M]- 481.25821 212.9
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.