CID 506774

L-prolinamide, n-benzoyl-l-valyl-n-[(1s)-1-formylpropyl]-4-(phenylmethoxy)-, (4r)-

Structural Information

Molecular Formula
C28H35N3O5
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)OCC3=CC=CC=C3
InChI
InChI=1S/C28H35N3O5/c1-4-22(17-32)29-27(34)24-15-23(36-18-20-11-7-5-8-12-20)16-31(24)28(35)25(19(2)3)30-26(33)21-13-9-6-10-14-21/h5-14,17,19,22-25H,4,15-16,18H2,1-3H3,(H,29,34)(H,30,33)/t22-,23+,24-,25-/m0/s1
InChIKey
AXLVKGIGVUHTMG-NDBXHCKUSA-N
Compound name
(2S,4R)-1-[(2S)-2-benzamido-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

493.25766 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.26494 221.2
[M+Na]+ 516.24688 219.2
[M-H]- 492.25038 227.7
[M+NH4]+ 511.29148 226.3
[M+K]+ 532.22082 217.1
[M+H-H2O]+ 476.25492 210.6
[M+HCOO]- 538.25586 236.5
[M+CH3COO]- 552.27151 245.7
[M+Na-2H]- 514.23233 213.7
[M]+ 493.25711 220.7
[M]- 493.25821 220.7
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.