Ondansetron 8-d-glucuronide (C24H27N3O8)

Structural Information

Molecular Formula

SMILES

CC1=NC=CN1CC2CCC3=C(C2=O)C4=C(N3C)C(=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O

InChI

InChI=1S/C24H27N3O8/c1-11-25-8-9-27(11)10-12-6-7-14-16(18(12)28)13-4-3-5-15(17(13)26(14)2)34-24-21(31)19(29)20(30)22(35-24)23(32)33/h3-5,8-9,12,19-22,24,29-31H,6-7,10H2,1-2H3,(H,32,33)/t12?,19-,20-,21+,22-,24+/m0/s1

InChIKey

BLTLDLYCSAWXFJ-DMBZKHIPSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[9-methyl-6-[(2-methylimidazol-1-yl)methyl]-5-oxo-7,8-dihydro-6H-carbazol-1-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]+	486.187076	213.2
[M+Na]+	508.169018	219.7
[M-H]-	484.172524	217.9
[M+NH4]+	503.213623	218.2
[M+K]+	524.142958	216.6
[M+H-H2O]+	468.177060	205.7
[M+HCOO]-	530.178001	219.9
[M+CH3COO]-	544.193651	235.2
[M+Na-2H]-	506.154466	206.6
[M]+	485.17925142	215.2
[M]-	485.18034858	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.187076

213.2

[M+Na]+

508.169018

219.7

[M-H]-

484.172524

217.9

[M+NH4]+

503.213623

218.2

[M+K]+

524.142958

216.6

[M+H-H2O]+

468.177060

205.7

[M+HCOO]-

530.178001

219.9

[M+CH3COO]-

544.193651

235.2

[M+Na-2H]-

506.154466

206.6

[M]+

485.17925142

215.2

[M]-

485.18034858

215.2

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

Ondansetron 8-d-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe