Petasin (C20H28O3)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)O[C@@H]1CCC2=CC(=O)[C@@H](C[C@@]2([C@H]1C)C)C(=C)C

InChI

InChI=1S/C20H28O3/c1-7-13(4)19(22)23-18-9-8-15-10-17(21)16(12(2)3)11-20(15,6)14(18)5/h7,10,14,16,18H,2,8-9,11H2,1,3-6H3/b13-7-/t14-,16-,18+,20+/m0/s1

InChIKey

ISTBXSFGFOYLTM-NZEDGPFZSA-N

Compound name

[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-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]+	317.211136	174.0
[M+Na]+	339.193078	179.0
[M-H]-	315.196584	177.3
[M+NH4]+	334.237683	191.8
[M+K]+	355.167018	175.8
[M+H-H2O]+	299.201120	168.8
[M+HCOO]-	361.202061	187.2
[M+CH3COO]-	375.217711	211.8
[M+Na-2H]-	337.178526	171.1
[M]+	316.20331142	172.2
[M]-	316.20440858	172.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.211136

174.0

[M+Na]+

339.193078

179.0

[M-H]-

315.196584

177.3

[M+NH4]+

334.237683

191.8

[M+K]+

355.167018

175.8

[M+H-H2O]+

299.201120

168.8

[M+HCOO]-

361.202061

187.2

[M+CH3COO]-

375.217711

211.8

[M+Na-2H]-

337.178526

171.1

[M]+

316.20331142

172.2

[M]-

316.20440858

172.2

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

Petasin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe