PubChemLite - 13-acetoxy-6-alpha,7-alpha-epoxytotara-8,11,13-triene (C22H30O3)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(C=CC2=C1[C@H]3[C@H](O3)[C@@H]4[C@@]2(CCCC4(C)C)C)OC(=O)C

InChI

InChI=1S/C22H30O3/c1-12(2)16-15(24-13(3)23)9-8-14-17(16)18-19(25-18)20-21(4,5)10-7-11-22(14,20)6/h8-9,12,18-20H,7,10-11H2,1-6H3/t18-,19-,20-,22+/m0/s1

InChIKey

PCIAWZQMOIGTIL-BPBCIEFSSA-N

Compound name

[(1aR,1bS,5aS,9bS)-2,2,5a-trimethyl-9-propan-2-yl-1a,1b,3,4,5,9b-hexahydrophenanthro[9,10-b]oxiren-8-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]+	343.22676	184.1
[M+Na]+	365.20870	193.1
[M-H]-	341.21220	190.7
[M+NH4]+	360.25330	198.8
[M+K]+	381.18264	191.2
[M+H-H2O]+	325.21674	177.9
[M+HCOO]-	387.21768	194.2
[M+CH3COO]-	401.23333	220.3
[M+Na-2H]-	363.19415	186.4
[M]+	342.21893	189.5
[M]-	342.22003	189.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.22676

184.1

[M+Na]+

365.20870

193.1

[M-H]-

341.21220

190.7

[M+NH4]+

360.25330

198.8

[M+K]+

381.18264

191.2

[M+H-H2O]+

325.21674

177.9

[M+HCOO]-

387.21768

194.2

[M+CH3COO]-

401.23333

220.3

[M+Na-2H]-

363.19415

186.4

[M]+

342.21893

189.5

[M]-

342.22003

189.5

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

13-acetoxy-6-alpha,7-alpha-epoxytotara-8,11,13-triene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe