PubChemLite - Clavuperoxylide a (C22H34O4)

Structural Information

Molecular Formula

SMILES

C/C/1=C\CCC(=C)CC[C@@]2(CCC(=C2[C@@H](C1)OC(=O)C)C(C)(C)OO)C

InChI

InChI=1S/C22H34O4/c1-15-8-7-9-16(2)14-19(25-17(3)23)20-18(21(4,5)26-24)11-13-22(20,6)12-10-15/h9,19,24H,1,7-8,10-14H2,2-6H3/b16-9+/t19-,22-/m1/s1

InChIKey

SUCIEBLYOXTRNG-UNHHPSKZSA-N

Compound name

[(3aR,9E,12R)-1-(2-hydroperoxypropan-2-yl)-3a,10-dimethyl-6-methylidene-2,3,4,5,7,8,11,12-octahydrocyclopenta[11]annulen-12-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]+	363.25298	186.7
[M+Na]+	385.23492	191.6
[M-H]-	361.23842	187.0
[M+NH4]+	380.27952	201.4
[M+K]+	401.20886	189.2
[M+H-H2O]+	345.24296	185.8
[M+HCOO]-	407.24390	199.5
[M+CH3COO]-	421.25955	210.4
[M+Na-2H]-	383.22037	184.4
[M]+	362.24515	184.1
[M]-	362.24625	184.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.25298

186.7

[M+Na]+

385.23492

191.6

[M-H]-

361.23842

187.0

[M+NH4]+

380.27952

201.4

[M+K]+

401.20886

189.2

[M+H-H2O]+

345.24296

185.8

[M+HCOO]-

407.24390

199.5

[M+CH3COO]-

421.25955

210.4

[M+Na-2H]-

383.22037

184.4

[M]+

362.24515

184.1

[M]-

362.24625

184.1

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

Clavuperoxylide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe