PubChemLite - Mniopetal c (C23H34O8)

Structural Information

Molecular Formula

SMILES

CCCCCCC(C(=O)O[C@H]1CC([C@@H]2CC=C(C3[C@]2([C@H]1O)C(=O)O[C@@H]3O)C=O)(C)C)O

InChI

InChI=1S/C23H34O8/c1-4-5-6-7-8-14(25)19(27)30-15-11-22(2,3)16-10-9-13(12-24)17-20(28)31-21(29)23(16,17)18(15)26/h9,12,14-18,20,25-26,28H,4-8,10-11H2,1-3H3/t14?,15-,16-,17?,18-,20-,23+/m0/s1

InChIKey

DSJKYHXDKAFGAJ-PUGZUPJRSA-N

Compound name

[(3S,6aS,9S,10R,10aR)-4-formyl-3,10-dihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-9-yl] 2-hydroxyoctanoate

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]+	439.23265	201.2
[M+Na]+	461.21459	205.1
[M-H]-	437.21809	202.3
[M+NH4]+	456.25919	214.9
[M+K]+	477.18853	203.4
[M+H-H2O]+	421.22263	197.5
[M+HCOO]-	483.22357	208.4
[M+CH3COO]-	497.23922	226.4
[M+Na-2H]-	459.20004	198.5
[M]+	438.22482	203.9
[M]-	438.22592	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.23265

201.2

[M+Na]+

461.21459

205.1

[M-H]-

437.21809

202.3

[M+NH4]+

456.25919

214.9

[M+K]+

477.18853

203.4

[M+H-H2O]+

421.22263

197.5

[M+HCOO]-

483.22357

208.4

[M+CH3COO]-

497.23922

226.4

[M+Na-2H]-

459.20004

198.5

[M]+

438.22482

203.9

[M]-

438.22592

203.9

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

Mniopetal c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe