PubChemLite - Dukunolide c (C28H28O11)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1C2=CCCC3(C2=C(C(=O)OC3C4=COC=C4)C5(C1(C(=O)C(C67C5(OC(=O)C6O7)C)(C)C)O)O)C

InChI

InChI=1S/C28H28O11/c1-12(29)36-18-14-7-6-9-24(4)15(14)16(20(30)37-17(24)13-8-10-35-11-13)27(34)25(5)28(19(38-28)21(31)39-25)23(2,3)22(32)26(18,27)33/h7-8,10-11,17-19,33-34H,6,9H2,1-5H3

InChIKey

HOJFTRARYIFTJU-UHFFFAOYSA-N

Compound name

[18-(furan-3-yl)-2,11-dihydroxy-3,9,9,17-tetramethyl-5,10,20-trioxo-4,7,19-trioxahexacyclo[11.7.1.02,11.03,8.06,8.017,21]henicosa-1(21),13-dien-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]+	541.17043	201.3
[M+Na]+	563.15237	212.7
[M-H]-	539.15587	211.3
[M+NH4]+	558.19697	214.4
[M+K]+	579.12631	216.9
[M+H-H2O]+	523.16041	199.8
[M+HCOO]-	585.16135	199.5
[M+CH3COO]-	599.17700	210.1
[M+Na-2H]-	561.13782	207.8
[M]+	540.16260	215.5
[M]-	540.16370	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.17043

201.3

[M+Na]+

563.15237

212.7

[M-H]-

539.15587

211.3

[M+NH4]+

558.19697

214.4

[M+K]+

579.12631

216.9

[M+H-H2O]+

523.16041

199.8

[M+HCOO]-

585.16135

199.5

[M+CH3COO]-

599.17700

210.1

[M+Na-2H]-

561.13782

207.8

[M]+

540.16260

215.5

[M]-

540.16370

215.5

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

Dukunolide c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe