PubChemLite - Antroquinonol (C24H38O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H]([C@H](C(=C(C1=O)OC)OC)O)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C

InChI

InChI=1S/C24H38O4/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-20-19(5)21(25)23(27-6)24(28-7)22(20)26/h10,12,14,19-20,22,26H,8-9,11,13,15H2,1-7H3/b17-12+,18-14+/t19-,20-,22-/m1/s1

InChIKey

LJTSIMVOOOLKOL-FNRDIUJOSA-N

Compound name

(4R,5R,6R)-4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one

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]+	391.28428	198.0
[M+Na]+	413.26622	201.7
[M-H]-	389.26972	198.9
[M+NH4]+	408.31082	209.7
[M+K]+	429.24016	197.3
[M+H-H2O]+	373.27426	191.6
[M+HCOO]-	435.27520	211.8
[M+CH3COO]-	449.29085	226.1
[M+Na-2H]-	411.25167	189.5
[M]+	390.27645	201.6
[M]-	390.27755	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.28428

198.0

[M+Na]+

413.26622

201.7

[M-H]-

389.26972

198.9

[M+NH4]+

408.31082

209.7

[M+K]+

429.24016

197.3

[M+H-H2O]+

373.27426

191.6

[M+HCOO]-

435.27520

211.8

[M+CH3COO]-

449.29085

226.1

[M+Na-2H]-

411.25167

189.5

[M]+

390.27645

201.6

[M]-

390.27755

201.6

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

Antroquinonol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe