CID 506788

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

Structural Information

Molecular Formula
C27H35N3O5S
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)CC2=CSC=C2)OCC3=CC=CC=C3
InChI
InChI=1S/C27H35N3O5S/c1-4-21(15-31)28-26(33)23-13-22(35-16-19-8-6-5-7-9-19)14-30(23)27(34)25(18(2)3)29-24(32)12-20-10-11-36-17-20/h5-11,15,17-18,21-23,25H,4,12-14,16H2,1-3H3,(H,28,33)(H,29,32)/t21-,22+,23-,25-/m0/s1
InChIKey
INQKEVCOAIYMLE-AANQFLQQSA-N
Compound name
(2S,4R)-1-[(2S)-3-methyl-2-[(2-thiophen-3-ylacetyl)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

513.22974 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.23702 227.7
[M+Na]+ 536.21896 226.0
[M-H]- 512.22246 234.8
[M+NH4]+ 531.26356 234.8
[M+K]+ 552.19290 223.9
[M+H-H2O]+ 496.22700 219.0
[M+HCOO]- 558.22794 239.2
[M+CH3COO]- 572.24359 245.6
[M+Na-2H]- 534.20441 217.5
[M]+ 513.22919 230.5
[M]- 513.23029 230.5
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.