CID 10153627

Odevixibat

Structural Information

Molecular Formula
C37H48N4O8S2
SMILES
CCCCC1(CN(C2=CC(=C(C=C2S(=O)(=O)N1)OCC(=O)N[C@H](C3=CC=C(C=C3)O)C(=O)N[C@@H](CC)C(=O)O)SC)C4=CC=CC=C4)CCCC
InChI
InChI=1S/C37H48N4O8S2/c1-5-8-19-37(20-9-6-2)24-41(26-13-11-10-12-14-26)29-21-31(50-4)30(22-32(29)51(47,48)40-37)49-23-33(43)39-34(25-15-17-27(42)18-16-25)35(44)38-28(7-3)36(45)46/h10-18,21-22,28,34,40,42H,5-9,19-20,23-24H2,1-4H3,(H,38,44)(H,39,43)(H,45,46)/t28-,34+/m0/s1
InChIKey
XULSCZPZVQIMFM-IPZQJPLYSA-N
Compound name
(2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

15
References

15513
Patents

740.2914 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.29868 263.4
[M+Na]+ 763.28062 258.6
[M-H]- 739.28412 263.9
[M+NH4]+ 758.32522 258.9
[M+K]+ 779.25456 261.3
[M+H-H2O]+ 723.28866 254.1
[M+HCOO]- 785.28960 260.3
[M+CH3COO]- 799.30525 277.7
[M+Na-2H]- 761.26607 261.8
[M]+ 740.29085 265.4
[M]- 740.29195 265.4
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