4-hydroxytapentadol-glucuronide (C20H31NO8)

Structural Information

Molecular Formula

SMILES

CC[C@@H](C1=CC(=CC(=C1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O)[C@@H](C)CN(C)C

InChI

InChI=1S/C20H31NO8/c1-5-14(10(2)9-21(3)4)11-6-12(22)8-13(7-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h6-8,10,14-18,20,22-25H,5,9H2,1-4H3,(H,26,27)/t10-,14+,15-,16-,17+,18-,20?/m0/s1

InChIKey

PJLUUDTXLUVAJH-RXDSHYJBSA-N

Compound name

(2S,3S,4S,5R)-6-[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]-5-hydroxyphenoxy]-3,4,5-trihydroxyoxane-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]+	414.212236	197.5
[M+Na]+	436.194178	199.2
[M-H]-	412.197684	198.9
[M+NH4]+	431.238783	203.4
[M+K]+	452.168118	200.1
[M+H-H2O]+	396.202220	189.9
[M+HCOO]-	458.203161	207.1
[M+CH3COO]-	472.218811	226.0
[M+Na-2H]-	434.179626	190.9
[M]+	413.20441142	197.9
[M]-	413.20550858	197.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.212236

197.5

[M+Na]+

436.194178

199.2

[M-H]-

412.197684

198.9

[M+NH4]+

431.238783

203.4

[M+K]+

452.168118

200.1

[M+H-H2O]+

396.202220

189.9

[M+HCOO]-

458.203161

207.1

[M+CH3COO]-

472.218811

226.0

[M+Na-2H]-

434.179626

190.9

[M]+

413.20441142

197.9

[M]-

413.20550858

197.9

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

4-hydroxytapentadol-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe