CID 467660

Chembl312911

Structural Information

Molecular Formula
C33H41N5O5
SMILES
CC(C)C(C(C)C)NC(=O)C[C@H]1[C@H](O1)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3
InChI
InChI=1S/C33H41N5O5/c1-19(2)30(20(3)4)38-29(40)18-27-31(43-27)25(16-21-10-6-5-7-11-21)36-33(42)26(17-28(34)39)37-32(41)24-15-14-22-12-8-9-13-23(22)35-24/h5-15,19-20,25-27,30-31H,16-18H2,1-4H3,(H2,34,39)(H,36,42)(H,37,41)(H,38,40)/t25-,26-,27-,31+/m0/s1
InChIKey
GBYCHLWJCGXUHJ-KCKIENPLSA-N
Compound name
(2S)-N-[(1S)-1-[(2R,3S)-3-[2-(2,4-dimethylpentan-3-ylamino)-2-oxoethyl]oxiran-2-yl]-2-phenylethyl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

587.3108 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.31808 232.8
[M+Na]+ 610.30002 230.5
[M-H]- 586.30352 240.0
[M+NH4]+ 605.34462 227.3
[M+K]+ 626.27396 228.9
[M+H-H2O]+ 570.30806 223.3
[M+HCOO]- 632.30900 245.6
[M+CH3COO]- 646.32465 272.5
[M+Na-2H]- 608.28547 227.7
[M]+ 587.31025 235.7
[M]- 587.31135 235.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.