PubChemLite - Ritivixibat (C26H36N2O5S2)

Structural Information

Molecular Formula

SMILES

CCCCC1(CN(C2=CC(=C(C=C2S(=O)(=O)N1)OCCC(=O)O)SC)C3=CC=CC=C3)CCCC

InChI

InChI=1S/C26H36N2O5S2/c1-4-6-14-26(15-7-5-2)19-28(20-11-9-8-10-12-20)21-17-23(34-3)22(33-16-13-25(29)30)18-24(21)35(31,32)27-26/h8-12,17-18,27H,4-7,13-16,19H2,1-3H3,(H,29,30)

InChIKey

XHOVXESPVIUTMC-UHFFFAOYSA-N

Compound name

3-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,2,5-benzothiadiazepin-8-yl)oxy]propanoic acid

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]+	521.21382	218.7
[M+Na]+	543.19576	221.0
[M-H]-	519.19926	219.3
[M+NH4]+	538.24036	225.1
[M+K]+	559.16970	219.1
[M+H-H2O]+	503.20380	210.3
[M+HCOO]-	565.20474	220.1
[M+CH3COO]-	579.22039	236.1
[M+Na-2H]-	541.18121	217.3
[M]+	520.20599	221.4
[M]-	520.20709	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.21382

218.7

[M+Na]+

543.19576

221.0

[M-H]-

519.19926

219.3

[M+NH4]+

538.24036

225.1

[M+K]+

559.16970

219.1

[M+H-H2O]+

503.20380

210.3

[M+HCOO]-

565.20474

220.1

[M+CH3COO]-

579.22039

236.1

[M+Na-2H]-

541.18121

217.3

[M]+

520.20599

221.4

[M]-

520.20709

221.4

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

Ritivixibat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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