PubChemLite - (3ar,4r,5r,6as)-5-hydroxy-4-[(e,3s)-3-hydroxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (C18H22O4)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@@H]([C@@H]2[C@H]1OC(=O)C2)/C=C/[C@H](CCC3=CC=CC=C3)O)O

InChI

InChI=1S/C18H22O4/c19-13(7-6-12-4-2-1-3-5-12)8-9-14-15-10-18(21)22-17(15)11-16(14)20/h1-5,8-9,13-17,19-20H,6-7,10-11H2/b9-8+/t13-,14+,15+,16+,17-/m0/s1

InChIKey

PFIFPUGALHSEKD-RKCGEVCRSA-N

Compound name

(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[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]+	303.15908	172.8
[M+Na]+	325.14102	177.7
[M-H]-	301.14452	177.8
[M+NH4]+	320.18562	189.6
[M+K]+	341.11496	173.9
[M+H-H2O]+	285.14906	167.6
[M+HCOO]-	347.15000	189.0
[M+CH3COO]-	361.16565	198.3
[M+Na-2H]-	323.12647	170.6
[M]+	302.15125	171.1
[M]-	302.15235	171.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

303.15908

172.8

[M+Na]+

325.14102

177.7

[M-H]-

301.14452

177.8

[M+NH4]+

320.18562

189.6

[M+K]+

341.11496

173.9

[M+H-H2O]+

285.14906

167.6

[M+HCOO]-

347.15000

189.0

[M+CH3COO]-

361.16565

198.3

[M+Na-2H]-

323.12647

170.6

[M]+

302.15125

171.1

[M]-

302.15235

171.1

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

(3ar,4r,5r,6as)-5-hydroxy-4-[(e,3s)-3-hydroxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe