PubChemLite - 15-oxopuupehenol (C21H28O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CCCC([C@@H]1CC[C@]3([C@@H]2C(=O)C4=CC(=C(C=C4O3)O)O)C)(C)C

InChI

InChI=1S/C21H28O4/c1-19(2)7-5-8-20(3)16(19)6-9-21(4)18(20)17(24)12-10-13(22)14(23)11-15(12)25-21/h10-11,16,18,22-23H,5-9H2,1-4H3/t16-,18+,20-,21-/m0/s1

InChIKey

UVKYMKMZOUXEAN-OFCAXSSNSA-N

Compound name

(4aS,6aS,12aR,12bS)-9,10-dihydroxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-12-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]+	345.20604	180.8
[M+Na]+	367.18798	189.0
[M-H]-	343.19148	184.4
[M+NH4]+	362.23258	200.9
[M+K]+	383.16192	185.3
[M+H-H2O]+	327.19602	173.8
[M+HCOO]-	389.19696	188.2
[M+CH3COO]-	403.21261	190.1
[M+Na-2H]-	365.17343	185.3
[M]+	344.19821	178.2
[M]-	344.19931	178.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.20604

180.8

[M+Na]+

367.18798

189.0

[M-H]-

343.19148

184.4

[M+NH4]+

362.23258

200.9

[M+K]+

383.16192

185.3

[M+H-H2O]+

327.19602

173.8

[M+HCOO]-

389.19696

188.2

[M+CH3COO]-

403.21261

190.1

[M+Na-2H]-

365.17343

185.3

[M]+

344.19821

178.2

[M]-

344.19931

178.2

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

15-oxopuupehenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe