PubChemLite - Swerilactone d (C20H20O8)

Structural Information

Molecular Formula

SMILES

C[C@H]1C(=C2CCOC(=O)[C@]23[C@H](O1)CC=C4[C@H]3O[C@H](C5=C4CCOC5=O)O)C=O

InChI

InChI=1S/C20H20O8/c1-9-12(8-21)13-5-7-26-19(24)20(13)14(27-9)3-2-11-10-4-6-25-17(22)15(10)18(23)28-16(11)20/h2,8-9,14,16,18,23H,3-7H2,1H3/t9-,14+,16+,18+,20-/m0/s1

InChIKey

DZCDYYFHKCFANT-BRODWCTASA-N

Compound name

(1S,2R,4R,14R,16S)-4-hydroxy-16-methyl-6,22-dioxo-3,7,15,21-tetraoxapentacyclo[12.8.0.01,18.02,11.05,10]docosa-5(10),11,17-triene-17-carbaldehyde

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]+	389.12308	184.9
[M+Na]+	411.10502	191.5
[M-H]-	387.10852	192.7
[M+NH4]+	406.14962	195.4
[M+K]+	427.07896	193.1
[M+H-H2O]+	371.11306	176.1
[M+HCOO]-	433.11400	189.3
[M+CH3COO]-	447.12965	193.7
[M+Na-2H]-	409.09047	189.9
[M]+	388.11525	185.3
[M]-	388.11635	185.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.12308

184.9

[M+Na]+

411.10502

191.5

[M-H]-

387.10852

192.7

[M+NH4]+

406.14962

195.4

[M+K]+

427.07896

193.1

[M+H-H2O]+

371.11306

176.1

[M+HCOO]-

433.11400

189.3

[M+CH3COO]-

447.12965

193.7

[M+Na-2H]-

409.09047

189.9

[M]+

388.11525

185.3

[M]-

388.11635

185.3

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

Swerilactone d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe