PubChemLite - Chembl4791797 (C21H26O7)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)O[C@H]1CC2=C[C@@H](C[C@@](/C=C/[C@@H]1C(=C)C(=O)OC)(C)O)OC2=O

InChI

InChI=1S/C21H26O7/c1-6-12(2)18(22)28-17-10-14-9-15(27-20(14)24)11-21(4,25)8-7-16(17)13(3)19(23)26-5/h6-9,15-17,25H,3,10-11H2,1-2,4-5H3/b8-7+,12-6-/t15-,16+,17-,21-/m0/s1

InChIKey

FVUGPYWLVLVCIM-ZBXGCGBHSA-N

Compound name

[(3S,4R,5E,7R,9R)-7-hydroxy-4-(3-methoxy-3-oxoprop-1-en-2-yl)-7-methyl-11-oxo-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-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]+	391.17513	187.5
[M+Na]+	413.15707	192.7
[M-H]-	389.16057	186.9
[M+NH4]+	408.20167	199.8
[M+K]+	429.13101	192.6
[M+H-H2O]+	373.16511	187.2
[M+HCOO]-	435.16605	199.5
[M+CH3COO]-	449.18170	215.4
[M+Na-2H]-	411.14252	183.9
[M]+	390.16730	189.1
[M]-	390.16840	189.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.17513

187.5

[M+Na]+

413.15707

192.7

[M-H]-

389.16057

186.9

[M+NH4]+

408.20167

199.8

[M+K]+

429.13101

192.6

[M+H-H2O]+

373.16511

187.2

[M+HCOO]-

435.16605

199.5

[M+CH3COO]-

449.18170

215.4

[M+Na-2H]-

411.14252

183.9

[M]+

390.16730

189.1

[M]-

390.16840

189.1

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

Chembl4791797

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe