PubChemLite - 2,3alpha-diol-11-oxo-ent-cassa-12,15-diene (C20H30O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1C2CC[C@H]3[C@]([C@@H]2C(=O)C=C1C=C)(C[C@H]([C@H](C3(C)C)O)O)C

InChI

InChI=1S/C20H30O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,15-18,22-23H,1,7-8,10H2,2-5H3/t11-,13?,15-,16-,17+,18-,20-/m1/s1

InChIKey

ZFELGQUOUOELBZ-JNLXGNGJSA-N

Compound name

(1S,4aR,4bR,6R,7S,8aS)-2-ethenyl-6,7-dihydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-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]+	319.22676	175.2
[M+Na]+	341.20870	182.5
[M-H]-	317.21220	177.2
[M+NH4]+	336.25330	195.3
[M+K]+	357.18264	177.3
[M+H-H2O]+	301.21674	170.5
[M+HCOO]-	363.21768	184.4
[M+CH3COO]-	377.23333	209.4
[M+Na-2H]-	339.19415	175.1
[M]+	318.21893	170.6
[M]-	318.22003	170.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

319.22676

175.2

[M+Na]+

341.20870

182.5

[M-H]-

317.21220

177.2

[M+NH4]+

336.25330

195.3

[M+K]+

357.18264

177.3

[M+H-H2O]+

301.21674

170.5

[M+HCOO]-

363.21768

184.4

[M+CH3COO]-

377.23333

209.4

[M+Na-2H]-

339.19415

175.1

[M]+

318.21893

170.6

[M]-

318.22003

170.6

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

2,3alpha-diol-11-oxo-ent-cassa-12,15-diene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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