PubChemLite - Acetyl puupehenone (C23H30O4)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=CC2=C[C@@H]3[C@]4(CCCC([C@@H]4CC[C@@]3(OC2=CC1=O)C)(C)C)C

InChI

InChI=1S/C23H30O4/c1-14(24)26-18-11-15-12-20-22(4)9-6-8-21(2,3)19(22)7-10-23(20,5)27-17(15)13-16(18)25/h11-13,19-20H,6-10H2,1-5H3/t19-,20+,22-,23-/m0/s1

InChIKey

MWZIROLQNPNWTQ-MQFRRQCYSA-N

Compound name

[(4aS,6aS,12aR,12bS)-4,4,6a,12b-tetramethyl-9-oxo-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-10-yl] acetate

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]+	371.22170	187.0
[M+Na]+	393.20364	194.1
[M-H]-	369.20714	192.5
[M+NH4]+	388.24824	206.9
[M+K]+	409.17758	191.5
[M+H-H2O]+	353.21168	178.9
[M+HCOO]-	415.21262	195.9
[M+CH3COO]-	429.22827	220.6
[M+Na-2H]-	391.18909	190.6
[M]+	370.21387	186.4
[M]-	370.21497	186.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.22170

187.0

[M+Na]+

393.20364

194.1

[M-H]-

369.20714

192.5

[M+NH4]+

388.24824

206.9

[M+K]+

409.17758

191.5

[M+H-H2O]+

353.21168

178.9

[M+HCOO]-

415.21262

195.9

[M+CH3COO]-

429.22827

220.6

[M+Na-2H]-

391.18909

190.6

[M]+

370.21387

186.4

[M]-

370.21497

186.4

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

Acetyl puupehenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe