CID 506815

(2s,4r)-4-benzyloxy-n-[(1s)-1-formylpropyl]-1-[(2s)-2-[(2-hydroxy-3-methyl-benzoyl)amino]-3-methyl-butanoyl]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C29H37N3O6
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)C2=CC=CC(=C2O)C)OCC3=CC=CC=C3
InChI
InChI=1S/C29H37N3O6/c1-5-21(16-33)30-28(36)24-14-22(38-17-20-11-7-6-8-12-20)15-32(24)29(37)25(18(2)3)31-27(35)23-13-9-10-19(4)26(23)34/h6-13,16,18,21-22,24-25,34H,5,14-15,17H2,1-4H3,(H,30,36)(H,31,35)/t21-,22+,24-,25-/m0/s1
InChIKey
RWIFAXYBAJUURV-VRUIKYSZSA-N
Compound name
(2S,4R)-1-[(2S)-2-[(2-hydroxy-3-methylbenzoyl)amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

523.26825 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.27553 227.2
[M+Na]+ 546.25747 225.8
[M-H]- 522.26097 233.0
[M+NH4]+ 541.30207 230.9
[M+K]+ 562.23141 224.0
[M+H-H2O]+ 506.26551 217.3
[M+HCOO]- 568.26645 240.8
[M+CH3COO]- 582.28210 251.6
[M+Na-2H]- 544.24292 217.9
[M]+ 523.26770 227.5
[M]- 523.26880 227.5
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.