4-sulfonyloxy dexlansoprazole (C16H14F3N3O6S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CN=C1C[S@@](=O)C2=NC3=C(N2)C=CC=C3OS(=O)(=O)O)OCC(F)(F)F

InChI

InChI=1S/C16H14F3N3O6S2/c1-9-11(20-6-5-12(9)27-8-16(17,18)19)7-29(23)15-21-10-3-2-4-13(14(10)22-15)28-30(24,25)26/h2-6H,7-8H2,1H3,(H,21,22)(H,24,25,26)/t29-/m1/s1

InChIKey

ZDTGUAQXJVEJHT-GDLZYMKVSA-N

Compound name

[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazol-4-yl] hydrogen sulfate

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]+	466.034896	198.1
[M+Na]+	488.016838	208.1
[M-H]-	464.020344	196.2
[M+NH4]+	483.061443	204.6
[M+K]+	503.990778	201.6
[M+H-H2O]+	448.024880	189.2
[M+HCOO]-	510.025821	201.2
[M+CH3COO]-	524.041471	220.6
[M+Na-2H]-	486.002286	200.1
[M]+	465.02707142	203.0
[M]-	465.02816858	203.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.034896

198.1

[M+Na]+

488.016838

208.1

[M-H]-

464.020344

196.2

[M+NH4]+

483.061443

204.6

[M+K]+

503.990778

201.6

[M+H-H2O]+

448.024880

189.2

[M+HCOO]-

510.025821

201.2

[M+CH3COO]-

524.041471

220.6

[M+Na-2H]-

486.002286

200.1

[M]+

465.02707142

203.0

[M]-

465.02816858

203.0

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

4-sulfonyloxy dexlansoprazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe