PubChemLite - Spatol (C20H30O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@H]2[C@@H]1[C@H]3[C@@]2([C@@H](C[C@H]3C(=C)[C@@H]4[C@H](O4)[C@H]5C(O5)(C)C)O)C

InChI

InChI=1S/C20H30O3/c1-9-6-7-12-14(9)15-11(8-13(21)20(12,15)5)10(2)16-17(22-16)18-19(3,4)23-18/h9,11-18,21H,2,6-8H2,1,3-5H3/t9-,11+,12+,13-,14-,15+,16-,17+,18+,20+/m1/s1

InChIKey

MFIWRSIQAIKKEY-DSQGJUKISA-N

Compound name

(1S,2R,3R,5R,6R,7R,8R)-5-[1-[(2R,3S)-3-[(2S)-3,3-dimethyloxiran-2-yl]oxiran-2-yl]ethenyl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol

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	166.7
[M+Na]+	341.20870	173.0
[M-H]-	317.21220	177.1
[M+NH4]+	336.25330	171.2
[M+K]+	357.18264	174.5
[M+H-H2O]+	301.21674	162.9
[M+HCOO]-	363.21768	174.3
[M+CH3COO]-	377.23333	220.0
[M+Na-2H]-	339.19415	164.8
[M]+	318.21893	179.9
[M]-	318.22003	179.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

319.22676

166.7

[M+Na]+

341.20870

173.0

[M-H]-

317.21220

177.1

[M+NH4]+

336.25330

171.2

[M+K]+

357.18264

174.5

[M+H-H2O]+

301.21674

162.9

[M+HCOO]-

363.21768

174.3

[M+CH3COO]-

377.23333

220.0

[M+Na-2H]-

339.19415

164.8

[M]+

318.21893

179.9

[M]-

318.22003

179.9

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

Spatol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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