PubChemLite - 15-alpha-methoxy-puupehediol (C22H34O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H34O4/c1-20(2)8-6-9-21(3)17(20)7-10-22(4)19(21)18(25-5)13-11-14(23)15(24)12-16(13)26-22/h11-12,14-15,17-19,23-24H,6-10H2,1-5H3/t14?,15?,17-,18+,19+,21-,22-/m0/s1

InChIKey

BFUKAGZQCWCHDK-MKTITBPCSA-N

Compound name

(4aS,6aS,12S,12aS,12bS)-12-methoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,9,10,12,12a-decahydrobenzo[a]xanthene-9,10-diol

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]+	363.25298	187.7
[M+Na]+	385.23492	194.1
[M-H]-	361.23842	190.6
[M+NH4]+	380.27952	207.0
[M+K]+	401.20886	190.9
[M+H-H2O]+	345.24296	180.6
[M+HCOO]-	407.24390	193.0
[M+CH3COO]-	421.25955	195.9
[M+Na-2H]-	383.22037	190.7
[M]+	362.24515	184.6
[M]-	362.24625	184.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.25298

187.7

[M+Na]+

385.23492

194.1

[M-H]-

361.23842

190.6

[M+NH4]+

380.27952

207.0

[M+K]+

401.20886

190.9

[M+H-H2O]+

345.24296

180.6

[M+HCOO]-

407.24390

193.0

[M+CH3COO]-

421.25955

195.9

[M+Na-2H]-

383.22037

190.7

[M]+

362.24515

184.6

[M]-

362.24625

184.6

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

15-alpha-methoxy-puupehediol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe