CID 11634973

Epelsiban

Structural Information

Molecular Formula
C30H38N4O4
SMILES
CC[C@H](C)[C@@H]1C(=O)N[C@@H](C(=O)N1[C@H](C2=C(N=C(C=C2)C)C)C(=O)N3CCOCC3)C4CC5=CC=CC=C5C4
InChI
InChI=1S/C30H38N4O4/c1-5-18(2)26-28(35)32-25(23-16-21-8-6-7-9-22(21)17-23)29(36)34(26)27(24-11-10-19(3)31-20(24)4)30(37)33-12-14-38-15-13-33/h6-11,18,23,25-27H,5,12-17H2,1-4H3,(H,32,35)/t18-,25+,26+,27+/m0/s1
InChIKey
UWHCWRQFNKUYCG-QUZACWSFSA-N
Compound name
(3R,6R)-6-[(2S)-butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(2,6-dimethylpyridin-3-yl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

138
Patents

518.2893 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.29658 228.8
[M+Na]+ 541.27852 239.3
[M+NH4]+ 536.32312 232.3
[M+K]+ 557.25246 236.1
[M-H]- 517.28202 233.7
[M+Na-2H]- 539.26397 230.4
[M]+ 518.28875 231.3
[M]- 518.28985 231.3
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

patents stripe