PubChemLite - Chembl4794257 (C20H22O7)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)O[C@H]1CC2=C[C@H](CC(=C)[C@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)O)OC2=O

InChI

InChI=1S/C20H22O7/c1-5-9(2)18(22)26-14-8-12-7-13(25-20(12)24)6-10(3)16(21)17-15(14)11(4)19(23)27-17/h5,7,13-17,21H,3-4,6,8H2,1-2H3/b9-5-/t13-,14-,15+,16+,17-/m0/s1

InChIKey

ASEQKKRQQIRJEC-ITGJHDPNSA-N

Compound name

[(3S,4R,8S,9R,12S)-9-hydroxy-5,10-dimethylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadec-1(15)-en-3-yl] (Z)-2-methylbut-2-enoate

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]+	375.14385	181.5
[M+Na]+	397.12579	188.4
[M-H]-	373.12929	183.0
[M+NH4]+	392.17039	194.3
[M+K]+	413.09973	187.2
[M+H-H2O]+	357.13383	183.0
[M+HCOO]-	419.13477	192.4
[M+CH3COO]-	433.15042	214.6
[M+Na-2H]-	395.11124	176.9
[M]+	374.13602	181.4
[M]-	374.13712	181.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.14385

181.5

[M+Na]+

397.12579

188.4

[M-H]-

373.12929

183.0

[M+NH4]+

392.17039

194.3

[M+K]+

413.09973

187.2

[M+H-H2O]+

357.13383

183.0

[M+HCOO]-

419.13477

192.4

[M+CH3COO]-

433.15042

214.6

[M+Na-2H]-

395.11124

176.9

[M]+

374.13602

181.4

[M]-

374.13712

181.4

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

Chembl4794257

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe