5-glucuronyloxy dexlansoprazole (C22H22F3N3O9S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CN=C1C[S@@](=O)C2=NC3=C(N2)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)OCC(F)(F)F

InChI

InChI=1S/C22H22F3N3O9S/c1-9-13(26-5-4-14(9)35-8-22(23,24)25)7-38(34)21-27-11-3-2-10(6-12(11)28-21)36-20-17(31)15(29)16(30)18(37-20)19(32)33/h2-6,15-18,20,29-31H,7-8H2,1H3,(H,27,28)(H,32,33)/t15-,16-,17+,18-,20+,38+/m0/s1

InChIKey

ZQGMQHYNKOFQRX-RANKXQOWSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-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]+	562.110176	220.1
[M+Na]+	584.092118	225.7
[M-H]-	560.095624	218.2
[M+NH4]+	579.136723	218.6
[M+K]+	600.066058	222.3
[M+H-H2O]+	544.100160	210.2
[M+HCOO]-	606.101101	218.7
[M+CH3COO]-	620.116751	240.3
[M+Na-2H]-	582.077566	216.3
[M]+	561.10235142	221.8
[M]-	561.10344858	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.110176

220.1

[M+Na]+

584.092118

225.7

[M-H]-

560.095624

218.2

[M+NH4]+

579.136723

218.6

[M+K]+

600.066058

222.3

[M+H-H2O]+

544.100160

210.2

[M+HCOO]-

606.101101

218.7

[M+CH3COO]-

620.116751

240.3

[M+Na-2H]-

582.077566

216.3

[M]+

561.10235142

221.8

[M]-

561.10344858

221.8

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

5-glucuronyloxy dexlansoprazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe