PubChemLite - Propofol glucuronide (C18H26O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H26O7/c1-8(2)10-6-5-7-11(9(3)4)15(10)24-18-14(21)12(19)13(20)16(25-18)17(22)23/h5-9,12-14,16,18-21H,1-4H3,(H,22,23)/t12-,13-,14+,16-,18+/m0/s1

InChIKey

JZSJIASBMOIIKI-RUKPJNHUSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[2,6-di(propan-2-yl)phenoxy]-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]+	355.17513	182.0
[M+Na]+	377.15707	186.2
[M-H]-	353.16057	184.0
[M+NH4]+	372.20167	191.1
[M+K]+	393.13101	185.7
[M+H-H2O]+	337.16511	175.4
[M+HCOO]-	399.16605	192.2
[M+CH3COO]-	413.18170	210.9
[M+Na-2H]-	375.14252	176.9
[M]+	354.16730	181.7
[M]-	354.16840	181.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.17513

182.0

[M+Na]+

377.15707

186.2

[M-H]-

353.16057

184.0

[M+NH4]+

372.20167

191.1

[M+K]+

393.13101

185.7

[M+H-H2O]+

337.16511

175.4

[M+HCOO]-

399.16605

192.2

[M+CH3COO]-

413.18170

210.9

[M+Na-2H]-

375.14252

176.9

[M]+

354.16730

181.7

[M]-

354.16840

181.7

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

Propofol glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe