PubChemLite - Chembl4634532 (C21H26O7)

Structural Information

Molecular Formula

SMILES

C/C/1=C\[C@@H]2[C@@H]([C@H](C/C(=C\CC1)/COC(=O)C)OC(=O)C(=C)CO)C(=C)C(=O)O2

InChI

InChI=1S/C21H26O7/c1-12-6-5-7-16(11-26-15(4)23)9-18(27-20(24)13(2)10-22)19-14(3)21(25)28-17(19)8-12/h7-8,17-19,22H,2-3,5-6,9-11H2,1,4H3/b12-8+,16-7+/t17-,18+,19+/m1/s1

InChIKey

NCRIAOUYYVDSRN-CGHMMIGKSA-N

Compound name

[(3aR,4S,6E,10E,11aR)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)prop-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	186.6
[M+Na]+	413.15707	191.6
[M-H]-	389.16057	187.5
[M+NH4]+	408.20167	196.4
[M+K]+	429.13101	190.8
[M+H-H2O]+	373.16511	184.9
[M+HCOO]-	435.16605	200.0
[M+CH3COO]-	449.18170	215.9
[M+Na-2H]-	411.14252	181.1
[M]+	390.16730	187.0
[M]-	390.16840	187.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.17513

186.6

[M+Na]+

413.15707

191.6

[M-H]-

389.16057

187.5

[M+NH4]+

408.20167

196.4

[M+K]+

429.13101

190.8

[M+H-H2O]+

373.16511

184.9

[M+HCOO]-

435.16605

200.0

[M+CH3COO]-

449.18170

215.9

[M+Na-2H]-

411.14252

181.1

[M]+

390.16730

187.0

[M]-

390.16840

187.0

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

Chembl4634532

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe