3-dehydroxylpresinularolide b (C20H28O3)

Structural Information

Molecular Formula

SMILES

C/C/1=C\CC/C(=C/C[C@H]2[C@H](C/C(=C/CC1)/C)OC(=O)C2=C)/CO

InChI

InChI=1S/C20H28O3/c1-14-6-4-8-15(2)12-19-18(16(3)20(22)23-19)11-10-17(13-21)9-5-7-14/h7-8,10,18-19,21H,3-6,9,11-13H2,1-2H3/b14-7+,15-8+,17-10-/t18-,19+/m1/s1

InChIKey

KXVIJXIRUBWYDB-WJEGPQOWSA-N

Compound name

(3aR,5Z,9E,13E,15aS)-6-(hydroxymethyl)-10,14-dimethyl-3-methylidene-3a,4,7,8,11,12,15,15a-octahydrocyclotetradeca[b]furan-2-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]+	317.211136	174.1
[M+Na]+	339.193078	180.2
[M-H]-	315.196584	176.4
[M+NH4]+	334.237683	187.3
[M+K]+	355.167018	177.3
[M+H-H2O]+	299.201120	172.5
[M+HCOO]-	361.202061	189.1
[M+CH3COO]-	375.217711	200.2
[M+Na-2H]-	337.178526	171.6
[M]+	316.20331142	168.9
[M]-	316.20440858	168.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.211136

174.1

[M+Na]+

339.193078

180.2

[M-H]-

315.196584

176.4

[M+NH4]+

334.237683

187.3

[M+K]+

355.167018

177.3

[M+H-H2O]+

299.201120

172.5

[M+HCOO]-

361.202061

189.1

[M+CH3COO]-

375.217711

200.2

[M+Na-2H]-

337.178526

171.6

[M]+

316.20331142

168.9

[M]-

316.20440858

168.9

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

3-dehydroxylpresinularolide b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe