5-hydroxylansoprazole-sulfone-glucuronide (C22H22F3N3O10S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CN=C1CS(=O)(=O)C2=NC3=C(N2)C=C(C=C3)OC4[C@@H](C([C@@H]([C@H](O4)C(=O)O)O)O)O)OCC(F)(F)F

InChI

InChI=1S/C22H22F3N3O10S/c1-9-13(26-5-4-14(9)36-8-22(23,24)25)7-39(34,35)21-27-11-3-2-10(6-12(11)28-21)37-20-17(31)15(29)16(30)18(38-20)19(32)33/h2-6,15-18,20,29-31H,7-8H2,1H3,(H,27,28)(H,32,33)/t15?,16-,17+,18-,20?/m0/s1

InChIKey

NVSMLMSRMUKVRF-VVJOJPPRSA-N

Compound name

(2S,3S,5R)-3,4,5-trihydroxy-6-[[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-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]+	578.105076	223.5
[M+Na]+	600.087018	229.2
[M-H]-	576.090524	221.8
[M+NH4]+	595.131623	221.2
[M+K]+	616.060958	226.4
[M+H-H2O]+	560.095060	213.9
[M+HCOO]-	622.096001	221.8
[M+CH3COO]-	636.111651	241.9
[M+Na-2H]-	598.072466	222.8
[M]+	577.09725142	225.7
[M]-	577.09834858	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.105076

223.5

[M+Na]+

600.087018

229.2

[M-H]-

576.090524

221.8

[M+NH4]+

595.131623

221.2

[M+K]+

616.060958

226.4

[M+H-H2O]+

560.095060

213.9

[M+HCOO]-

622.096001

221.8

[M+CH3COO]-

636.111651

241.9

[M+Na-2H]-

598.072466

222.8

[M]+

577.09725142

225.7

[M]-

577.09834858

225.7

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

5-hydroxylansoprazole-sulfone-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe