Lansoprazole-sulfide-5-glucuronide (C22H22F3N3O8S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CN=C1CSC2=NC3=C(N2)C=C(C=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O)OCC(F)(F)F

InChI

InChI=1S/C22H22F3N3O8S/c1-9-13(26-5-4-14(9)34-8-22(23,24)25)7-37-21-27-11-3-2-10(6-12(11)28-21)35-20-17(31)15(29)16(30)18(36-20)19(32)33/h2-6,15-18,20,29-31H,7-8H2,1H3,(H,27,28)(H,32,33)

InChIKey

OYLMYFZXBPOFIG-UHFFFAOYSA-N

Compound name

3,4,5-trihydroxy-6-[[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-3H-benzimidazol-5-yl]oxy]oxane-2-carboxylic 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]+	546.115276	219.3
[M+Na]+	568.097218	225.6
[M-H]-	544.100724	217.4
[M+NH4]+	563.141823	218.8
[M+K]+	584.071158	221.1
[M+H-H2O]+	528.105260	209.1
[M+HCOO]-	590.106201	218.7
[M+CH3COO]-	604.121851	237.2
[M+Na-2H]-	566.082666	215.8
[M]+	545.10745142	220.8
[M]-	545.10854858	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.115276

219.3

[M+Na]+

568.097218

225.6

[M-H]-

544.100724

217.4

[M+NH4]+

563.141823

218.8

[M+K]+

584.071158

221.1

[M+H-H2O]+

528.105260

209.1

[M+HCOO]-

590.106201

218.7

[M+CH3COO]-

604.121851

237.2

[M+Na-2H]-

566.082666

215.8

[M]+

545.10745142

220.8

[M]-

545.10854858

220.8

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

Lansoprazole-sulfide-5-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe