PubChemLite - Chembl4781860 (C20H22O7)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)O[C@H]1CC2=C[C@@H](C/C(=C/[C@@H]3C1=C(C(=O)O3)CO)/C)OC2=O

InChI

InChI=1S/C20H22O7/c1-4-11(3)18(22)26-16-8-12-7-13(25-19(12)23)5-10(2)6-15-17(16)14(9-21)20(24)27-15/h4,6-7,13,15-16,21H,5,8-9H2,1-3H3/b10-6+,11-4-/t13-,15-,16+/m1/s1

InChIKey

DFUFHQYYQXCXKV-XFIUFDCLSA-N

Compound name

[(3S,8R,9E,12R)-5-(hydroxymethyl)-10-methyl-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),4,9-trien-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	182.3
[M+Na]+	397.12579	189.8
[M-H]-	373.12929	184.4
[M+NH4]+	392.17039	195.3
[M+K]+	413.09973	189.6
[M+H-H2O]+	357.13383	183.0
[M+HCOO]-	419.13477	195.9
[M+CH3COO]-	433.15042	213.5
[M+Na-2H]-	395.11124	179.8
[M]+	374.13602	186.0
[M]-	374.13712	186.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.14385

182.3

[M+Na]+

397.12579

189.8

[M-H]-

373.12929

184.4

[M+NH4]+

392.17039

195.3

[M+K]+

413.09973

189.6

[M+H-H2O]+

357.13383

183.0

[M+HCOO]-

419.13477

195.9

[M+CH3COO]-

433.15042

213.5

[M+Na-2H]-

395.11124

179.8

[M]+

374.13602

186.0

[M]-

374.13712

186.0

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

Chembl4781860

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe