PubChemLite - 3-[(1s,3r,7r,10r,11s,14s,16r)-14-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadec-5-en-6-yl]-2h-furan-5-one (C23H30O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C[C@H]1CC[C@]34[C@@H]2CC[C@]5([C@]3(O4)CC=C5C6=CC(=O)OC6)C)O

InChI

InChI=1S/C23H30O4/c1-20-7-4-16(24)12-15(20)3-9-22-18(20)6-8-21(2)17(5-10-23(21,22)27-22)14-11-19(25)26-13-14/h5,11,15-16,18,24H,3-4,6-10,12-13H2,1-2H3/t15-,16+,18-,20+,21-,22+,23-/m1/s1

InChIKey

QAPFXHNAUGFNJO-MAPCZTJPSA-N

Compound name

3-[(1S,3R,7R,10R,11S,14S,16R)-14-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadec-5-en-6-yl]-2H-furan-5-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]+	371.22170	180.9
[M+Na]+	393.20364	189.0
[M-H]-	369.20714	191.1
[M+NH4]+	388.24824	198.8
[M+K]+	409.17758	187.7
[M+H-H2O]+	353.21168	176.1
[M+HCOO]-	415.21262	186.9
[M+CH3COO]-	429.22827	190.4
[M+Na-2H]-	391.18909	182.8
[M]+	370.21387	181.6
[M]-	370.21497	181.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.22170

180.9

[M+Na]+

393.20364

189.0

[M-H]-

369.20714

191.1

[M+NH4]+

388.24824

198.8

[M+K]+

409.17758

187.7

[M+H-H2O]+

353.21168

176.1

[M+HCOO]-

415.21262

186.9

[M+CH3COO]-

429.22827

190.4

[M+Na-2H]-

391.18909

182.8

[M]+

370.21387

181.6

[M]-

370.21497

181.6

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

3-[(1s,3r,7r,10r,11s,14s,16r)-14-hydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadec-5-en-6-yl]-2h-furan-5-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe