PubChemLite - Ent-8beta, 14beta-epoxyabieta-3-one-11,13(15)-dien,16,12-olide (C21H26O4)

Structural Information

Molecular Formula

SMILES

CC1=C2[C@@H]3[C@]4(O3)CC[C@H]5[C@]([C@@H]4C6C2(C6)OC1=O)(CCC(=O)C5(C)C)C

InChI

InChI=1S/C21H26O4/c1-10-14-16-20(24-16)8-5-12-18(2,3)13(22)6-7-19(12,4)15(20)11-9-21(11,14)25-17(10)23/h11-12,15-16H,5-9H2,1-4H3/t11?,12-,15+,16-,19-,20+,21?/m1/s1

InChIKey

KLKCEHTWVINPAD-ZAQYHNRPSA-N

Compound name

(1S,3R,11S,12R,17S)-5,12,16,16-tetramethyl-2,7-dioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-ene-6,15-dione

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]+	343.19038	184.0
[M+Na]+	365.17232	192.9
[M-H]-	341.17582	192.5
[M+NH4]+	360.21692	196.0
[M+K]+	381.14626	194.8
[M+H-H2O]+	325.18036	180.0
[M+HCOO]-	387.18130	186.4
[M+CH3COO]-	401.19695	192.0
[M+Na-2H]-	363.15777	186.2
[M]+	342.18255	190.7
[M]-	342.18365	190.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.19038

184.0

[M+Na]+

365.17232

192.9

[M-H]-

341.17582

192.5

[M+NH4]+

360.21692

196.0

[M+K]+

381.14626

194.8

[M+H-H2O]+

325.18036

180.0

[M+HCOO]-

387.18130

186.4

[M+CH3COO]-

401.19695

192.0

[M+Na-2H]-

363.15777

186.2

[M]+

342.18255

190.7

[M]-

342.18365

190.7

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

Ent-8beta, 14beta-epoxyabieta-3-one-11,13(15)-dien,16,12-olide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe