PubChemLite - 15-cyanopuupehenone (C22H27NO3)

Structural Information

Molecular Formula

SMILES

C[C@]12CCCC([C@@H]1CC[C@]3([C@@H]2C(=C4C=C(C(=O)C=C4O3)O)C#N)C)(C)C

InChI

InChI=1S/C22H27NO3/c1-20(2)7-5-8-21(3)18(20)6-9-22(4)19(21)14(12-23)13-10-15(24)16(25)11-17(13)26-22/h10-11,18-19,24H,5-9H2,1-4H3/t18-,19+,21-,22-/m0/s1

InChIKey

QUGUMGCXHOUAOZ-MXNKGDRCSA-N

Compound name

(4aS,6aS,12aS,12bS)-10-hydroxy-4,4,6a,12b-tetramethyl-9-oxo-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthene-12-carbonitrile

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]+	354.20638	183.8
[M+Na]+	376.18832	196.5
[M-H]-	352.19182	188.4
[M+NH4]+	371.23292	202.6
[M+K]+	392.16226	186.0
[M+H-H2O]+	336.19636	171.3
[M+HCOO]-	398.19730	190.8
[M+CH3COO]-	412.21295	192.5
[M+Na-2H]-	374.17377	187.8
[M]+	353.19855	177.3
[M]-	353.19965	177.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

354.20638

183.8

[M+Na]+

376.18832

196.5

[M-H]-

352.19182

188.4

[M+NH4]+

371.23292

202.6

[M+K]+

392.16226

186.0

[M+H-H2O]+

336.19636

171.3

[M+HCOO]-

398.19730

190.8

[M+CH3COO]-

412.21295

192.5

[M+Na-2H]-

374.17377

187.8

[M]+

353.19855

177.3

[M]-

353.19965

177.3

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

15-cyanopuupehenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe