PubChemLite - Clavulolactone i (C22H28O5)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C[C@@]\1(C=CC(=O)/C1=C/C=C\[C@H]2CCC(=O)O2)OC(=O)C

InChI

InChI=1S/C22H28O5/c1-3-4-5-6-7-8-15-22(27-17(2)23)16-14-20(24)19(22)11-9-10-18-12-13-21(25)26-18/h7-11,14,16,18H,3-6,12-13,15H2,1-2H3/b8-7-,10-9-,19-11-/t18-,22-/m0/s1

InChIKey

HSBZTFDKHKMFDC-KJXWGCRCSA-N

Compound name

[(1S,5E)-1-[(Z)-oct-2-enyl]-4-oxo-5-[(Z)-3-[(2R)-5-oxooxolan-2-yl]prop-2-enylidene]cyclopent-2-en-1-yl] acetate

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]+	373.20094	191.1
[M+Na]+	395.18288	196.0
[M-H]-	371.18638	197.3
[M+NH4]+	390.22748	207.4
[M+K]+	411.15682	192.0
[M+H-H2O]+	355.19092	186.1
[M+HCOO]-	417.19186	210.2
[M+CH3COO]-	431.20751	213.9
[M+Na-2H]-	393.16833	187.1
[M]+	372.19311	194.4
[M]-	372.19421	194.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.20094

191.1

[M+Na]+

395.18288

196.0

[M-H]-

371.18638

197.3

[M+NH4]+

390.22748

207.4

[M+K]+

411.15682

192.0

[M+H-H2O]+

355.19092

186.1

[M+HCOO]-

417.19186

210.2

[M+CH3COO]-

431.20751

213.9

[M+Na-2H]-

393.16833

187.1

[M]+

372.19311

194.4

[M]-

372.19421

194.4

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

Clavulolactone i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe