CID 506787

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

Structural Information

Molecular Formula
C34H39N3O6
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=C2)OC3=CC=CC=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C34H39N3O6/c1-4-26(21-38)35-33(40)30-19-29(42-22-24-12-7-5-8-13-24)20-37(30)34(41)31(23(2)3)36-32(39)25-14-11-17-28(18-25)43-27-15-9-6-10-16-27/h5-18,21,23,26,29-31H,4,19-20,22H2,1-3H3,(H,35,40)(H,36,39)/t26-,29+,30-,31-/m0/s1
InChIKey
UCHRWGOUDRVRAT-CKQDHXSNSA-N
Compound name
(2S,4R)-1-[(2S)-3-methyl-2-[(3-phenoxybenzoyl)amino]butanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

585.2839 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.29118 241.0
[M+Na]+ 608.27312 237.6
[M-H]- 584.27662 250.3
[M+NH4]+ 603.31772 241.6
[M+K]+ 624.24706 235.5
[M+H-H2O]+ 568.28116 228.9
[M+HCOO]- 630.28210 255.4
[M+CH3COO]- 644.29775 262.4
[M+Na-2H]- 606.25857 232.8
[M]+ 585.28335 241.5
[M]- 585.28445 241.5
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.