PubChemLite - Epoxybetaenone (C21H34O3)

Structural Information

Molecular Formula

SMILES

CC[C@@H](C)[C@@H]1[C@]([C@H]2[C@@H](C[C@@H](C[C@@H]2[C@@H]3[C@]1(O3)C)C)C)(C)C(=O)/C=C\O

InChI

InChI=1S/C21H34O3/c1-7-13(3)18-20(5,16(23)8-9-22)17-14(4)10-12(2)11-15(17)19-21(18,6)24-19/h8-9,12-15,17-19,22H,7,10-11H2,1-6H3/b9-8-/t12-,13+,14+,15-,17-,18+,19+,20+,21-/m0/s1

InChIKey

HZOURVGPGTYAHC-VUMBTFJMSA-N

Compound name

(Z)-1-[(1aS,2R,3R,3aS,4R,6S,7aS,7bR)-2-[(2R)-butan-2-yl]-1a,3,4,6-tetramethyl-2,3a,4,5,6,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-3-hydroxyprop-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]+	335.25808	181.2
[M+Na]+	357.24002	188.5
[M-H]-	333.24352	185.4
[M+NH4]+	352.28462	194.9
[M+K]+	373.21396	186.0
[M+H-H2O]+	317.24806	177.1
[M+HCOO]-	379.24900	189.5
[M+CH3COO]-	393.26465	217.0
[M+Na-2H]-	355.22547	180.8
[M]+	334.25025	184.2
[M]-	334.25135	184.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.25808

181.2

[M+Na]+

357.24002

188.5

[M-H]-

333.24352

185.4

[M+NH4]+

352.28462

194.9

[M+K]+

373.21396

186.0

[M+H-H2O]+

317.24806

177.1

[M+HCOO]-

379.24900

189.5

[M+CH3COO]-

393.26465

217.0

[M+Na-2H]-

355.22547

180.8

[M]+

334.25025

184.2

[M]-

334.25135

184.2

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

Epoxybetaenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe