PubChemLite - Maralixibat (C40H56N3O4S)

Structural Information

Molecular Formula

SMILES

CCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)[C@H]([C@H]1O)C3=CC=C(C=C3)OCC4=CC=C(C=C4)C[N+]56CCN(CC5)CC6)CCCC

InChI

InChI=1S/C40H56N3O4S/c1-5-7-19-40(20-8-6-2)30-48(45,46)37-18-15-34(41(3)4)27-36(37)38(39(40)44)33-13-16-35(17-14-33)47-29-32-11-9-31(10-12-32)28-43-24-21-42(22-25-43)23-26-43/h9-18,27,38-39,44H,5-8,19-26,28-30H2,1-4H3/q+1/t38-,39-/m1/s1

InChIKey

STPKWKPURVSAJF-LJEWAXOPSA-N

Compound name

(4R,5R)-5-[4-[[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]methoxy]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	675.40648	260.6
[M+Na]+	697.38842	259.7
[M-H]-	673.39192	262.0
[M+NH4]+	692.43302	267.0
[M+K]+	713.36236	251.1
[M+H-H2O]+	657.39646	248.7
[M+HCOO]-	719.39740	256.2
[M+CH3COO]-	733.41305	259.8
[M+Na-2H]-	695.37387	265.0
[M]+	674.39865	262.0
[M]-	674.39975	262.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

675.40648

260.6

[M+Na]+

697.38842

259.7

[M-H]-

673.39192

262.0

[M+NH4]+

692.43302

267.0

[M+K]+

713.36236

251.1

[M+H-H2O]+

657.39646

248.7

[M+HCOO]-

719.39740

256.2

[M+CH3COO]-

733.41305

259.8

[M+Na-2H]-

695.37387

265.0

[M]+

674.39865

262.0

[M]-

674.39975

262.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Maralixibat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe