PubChemLite - Crispanone (C20H30O4)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)O[C@@H]1C=C(CC[C@]2([C@@]1(C(=O)C[C@@H]2C(C)C)C)O)C

InChI

InChI=1S/C20H30O4/c1-7-14(5)18(22)24-17-10-13(4)8-9-20(23)15(12(2)3)11-16(21)19(17,20)6/h7,10,12,15,17,23H,8-9,11H2,1-6H3/b14-7-/t15-,17-,19-,20+/m1/s1

InChIKey

IVSKJBHOJBAMEK-PLZRYLHISA-N

Compound name

[(1R,3aR,4R,8aS)-8a-hydroxy-3a,6-dimethyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl] (Z)-2-methylbut-2-enoate

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]+	335.22170	174.1
[M+Na]+	357.20364	178.6
[M-H]-	333.20714	178.1
[M+NH4]+	352.24824	193.2
[M+K]+	373.17758	178.9
[M+H-H2O]+	317.21168	171.3
[M+HCOO]-	379.21262	187.7
[M+CH3COO]-	393.22827	211.3
[M+Na-2H]-	355.18909	171.3
[M]+	334.21387	172.0
[M]-	334.21497	172.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.22170

174.1

[M+Na]+

357.20364

178.6

[M-H]-

333.20714

178.1

[M+NH4]+

352.24824

193.2

[M+K]+

373.17758

178.9

[M+H-H2O]+

317.21168

171.3

[M+HCOO]-

379.21262

187.7

[M+CH3COO]-

393.22827

211.3

[M+Na-2H]-

355.18909

171.3

[M]+

334.21387

172.0

[M]-

334.21497

172.0

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

Crispanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe