PubChemLite - 3beta-hydroxy-9beta-pimara-7,15-dien-19,6beta-olide (C20H28O3)

Structural Information

Molecular Formula

SMILES

C[C@]1(CC[C@@H]2C(=C[C@@H]3[C@@H]4[C@@]2(CC[C@@H]([C@@]4(C(=O)O3)C)O)C)C1)C=C

InChI

InChI=1S/C20H28O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-16,21H,1,6-9,11H2,2-4H3/t13-,14-,15+,16-,18-,19-,20+/m1/s1

InChIKey

SPZLJXUKZRAIQP-KSYFULEYSA-N

Compound name

(1R,2R,5R,9R,12R,13S,16R)-5-ethenyl-13-hydroxy-1,5,12-trimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-en-11-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]+	317.21114	174.2
[M+Na]+	339.19308	181.7
[M-H]-	315.19658	177.9
[M+NH4]+	334.23768	198.0
[M+K]+	355.16702	176.9
[M+H-H2O]+	299.20112	168.8
[M+HCOO]-	361.20206	183.0
[M+CH3COO]-	375.21771	184.2
[M+Na-2H]-	337.17853	176.9
[M]+	316.20331	171.4
[M]-	316.20441	171.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.21114

174.2

[M+Na]+

339.19308

181.7

[M-H]-

315.19658

177.9

[M+NH4]+

334.23768

198.0

[M+K]+

355.16702

176.9

[M+H-H2O]+

299.20112

168.8

[M+HCOO]-

361.20206

183.0

[M+CH3COO]-

375.21771

184.2

[M+Na-2H]-

337.17853

176.9

[M]+

316.20331

171.4

[M]-

316.20441

171.4

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

3beta-hydroxy-9beta-pimara-7,15-dien-19,6beta-olide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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