PubChemLite - (7z)-lobohedleolide (C20H26O4)

Structural Information

Molecular Formula

SMILES

C/C/1=C\CC/C(=C/CC/C(=C/[C@H]2[C@@H](CC1)C(=C)C(=O)O2)/C)/C(=O)O

InChI

InChI=1S/C20H26O4/c1-13-6-4-8-16(19(21)22)9-5-7-14(2)12-18-17(11-10-13)15(3)20(23)24-18/h6,9,12,17-18H,3-5,7-8,10-11H2,1-2H3,(H,21,22)/b13-6+,14-12+,16-9-/t17-,18-/m0/s1

InChIKey

SORYERHBQFTRIK-JMQTVVQQSA-N

Compound name

(3aS,6E,10Z,14E,15aS)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid

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]+	331.19038	175.7
[M+Na]+	353.17232	181.6
[M-H]-	329.17582	178.1
[M+NH4]+	348.21692	188.0
[M+K]+	369.14626	179.3
[M+H-H2O]+	313.18036	174.3
[M+HCOO]-	375.18130	190.1
[M+CH3COO]-	389.19695	202.5
[M+Na-2H]-	351.15777	172.3
[M]+	330.18255	170.6
[M]-	330.18365	170.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.19038

175.7

[M+Na]+

353.17232

181.6

[M-H]-

329.17582

178.1

[M+NH4]+

348.21692

188.0

[M+K]+

369.14626

179.3

[M+H-H2O]+

313.18036

174.3

[M+HCOO]-

375.18130

190.1

[M+CH3COO]-

389.19695

202.5

[M+Na-2H]-

351.15777

172.3

[M]+

330.18255

170.6

[M]-

330.18365

170.6

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

(7z)-lobohedleolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe