PubChemLite - 7-acetoxy-6-hydroxylimonin (C28H34O10)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1C(C2C(OC3C2(COC(=O)C3)C4C1(C56C(O5)C(=O)OC(C6(CC4)C)C7=COC=C7)C)(C)C)O

InChI

InChI=1S/C28H34O10/c1-13(29)35-21-18(31)19-24(2,3)37-16-10-17(30)34-12-27(16,19)15-6-8-25(4)20(14-7-9-33-11-14)36-23(32)22-28(25,38-22)26(15,21)5/h7,9,11,15-16,18-22,31H,6,8,10,12H2,1-5H3

InChIKey

LFAMVZIOUNWBKU-UHFFFAOYSA-N

Compound name

[19-(furan-3-yl)-11-hydroxy-9,9,13,20-tetramethyl-5,17-dioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] acetate

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]+	531.22248	201.9
[M+Na]+	553.20442	210.4
[M-H]-	529.20792	213.7
[M+NH4]+	548.24902	212.2
[M+K]+	569.17836	215.8
[M+H-H2O]+	513.21246	199.8
[M+HCOO]-	575.21340	198.5
[M+CH3COO]-	589.22905	209.9
[M+Na-2H]-	551.18987	204.8
[M]+	530.21465	211.6
[M]-	530.21575	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.22248

201.9

[M+Na]+

553.20442

210.4

[M-H]-

529.20792

213.7

[M+NH4]+

548.24902

212.2

[M+K]+

569.17836

215.8

[M+H-H2O]+

513.21246

199.8

[M+HCOO]-

575.21340

198.5

[M+CH3COO]-

589.22905

209.9

[M+Na-2H]-

551.18987

204.8

[M]+

530.21465

211.6

[M]-

530.21575

211.6

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

7-acetoxy-6-hydroxylimonin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe