CID 10234172

Barixibat

Structural Information

Molecular Formula
C42H55N5O8
SMILES
C1=CC=C(C=C1)[C@H]([C@@H](C2=CC=CC=N2)[C@@H](C3=CC=CC=C3NC(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)NC4=CC=CC=N4)O
InChI
InChI=1S/C42H55N5O8/c48-28-33(49)39(52)40(53)41(54)42(55)45-27-15-6-4-2-1-3-5-10-24-35(50)46-31-21-12-11-20-30(31)37(47-34-23-14-17-26-44-34)36(32-22-13-16-25-43-32)38(51)29-18-8-7-9-19-29/h7-9,11-14,16-23,25-26,33,36-41,48-49,51-54H,1-6,10,15,24,27-28H2,(H,44,47)(H,45,55)(H,46,50)/t33-,36+,37-,38-,39-,40+,41-/m1/s1
InChIKey
LNLNLJFTSXTELN-TVKRVUGASA-N
Compound name
N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

228
Patents

757.4051 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.41238 260.0
[M+Na]+ 780.39432 264.7
[M-H]- 756.39782 260.3
[M+NH4]+ 775.43892 262.9
[M+K]+ 796.36826 254.4
[M+H-H2O]+ 740.40236 235.9
[M+HCOO]- 802.40330 263.8
[M+CH3COO]- 816.41895 286.0
[M+Na-2H]- 778.37977 284.8
[M]+ 757.40455 297.1
[M]- 757.40565 297.1
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

patents stripe