CID 506796

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

Structural Information

Molecular Formula
C30H39N3O6
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)CCOC2=CC=CC=C2)OCC3=CC=CC=C3
InChI
InChI=1S/C30H39N3O6/c1-4-23(19-34)31-29(36)26-17-25(39-20-22-11-7-5-8-12-22)18-33(26)30(37)28(21(2)3)32-27(35)15-16-38-24-13-9-6-10-14-24/h5-14,19,21,23,25-26,28H,4,15-18,20H2,1-3H3,(H,31,36)(H,32,35)/t23-,25+,26-,28-/m0/s1
InChIKey
AXLNFFIAQQLTDC-IWEUKVTLSA-N
Compound name
(2S,4R)-1-[(2S)-3-methyl-2-(3-phenoxypropanoylamino)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

537.2839 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.29118 231.6
[M+Na]+ 560.27312 228.3
[M-H]- 536.27662 237.7
[M+NH4]+ 555.31772 234.7
[M+K]+ 576.24706 226.7
[M+H-H2O]+ 520.28116 220.5
[M+HCOO]- 582.28210 246.3
[M+CH3COO]- 596.29775 253.5
[M+Na-2H]- 558.25857 223.4
[M]+ 537.28335 233.1
[M]- 537.28445 233.1
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.