N-demethyltapentadol-o-glucuronide (C19H29NO7)

Structural Information

Molecular Formula

SMILES

CC[C@@H](C1=CC(=CC=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)[C@@H](C)CNC

InChI

InChI=1S/C19H29NO7/c1-4-13(10(2)9-20-3)11-6-5-7-12(8-11)26-19-16(23)14(21)15(22)17(27-19)18(24)25/h5-8,10,13-17,19-23H,4,9H2,1-3H3,(H,24,25)/t10-,13+,14-,15-,16+,17-,19+/m0/s1

InChIKey

NZXQRBQRSILIIJ-WDRIRZBNSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[(2R,3R)-2-methyl-1-(methylamino)pentan-3-yl]phenoxy]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]+	384.201676	191.4
[M+Na]+	406.183618	193.2
[M-H]-	382.187124	192.6
[M+NH4]+	401.228223	198.5
[M+K]+	422.157558	192.5
[M+H-H2O]+	366.191660	183.7
[M+HCOO]-	428.192601	202.2
[M+CH3COO]-	442.208251	218.0
[M+Na-2H]-	404.169066	186.8
[M]+	383.19385142	190.2
[M]-	383.19494858	190.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.201676

191.4

[M+Na]+

406.183618

193.2

[M-H]-

382.187124

192.6

[M+NH4]+

401.228223

198.5

[M+K]+

422.157558

192.5

[M+H-H2O]+

366.191660

183.7

[M+HCOO]-

428.192601

202.2

[M+CH3COO]-

442.208251

218.0

[M+Na-2H]-

404.169066

186.8

[M]+

383.19385142

190.2

[M]-

383.19494858

190.2

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

N-demethyltapentadol-o-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe