PubChemLite - Dukunolide e (C26H28O9)

Structural Information

Molecular Formula

SMILES

CC1(C2CC(=O)OC2(C3(C4=C5C(CCC6C5(O6)CC3(C1=O)O)(C(OC4=O)C7=COC=C7)C)O)C)C

InChI

InChI=1S/C26H28O9/c1-21(2)13-9-15(27)35-23(13,4)26(31)16-17-22(3,18(33-19(16)28)12-6-8-32-10-12)7-5-14-24(17,34-14)11-25(26,30)20(21)29/h6,8,10,13-14,18,30-31H,5,7,9,11H2,1-4H3

InChIKey

HQKQACOUFFEUAD-UHFFFAOYSA-N

Compound name

15-(furan-3-yl)-3,11-dihydroxy-5,5,10,16-tetramethyl-9,14,20-trioxahexacyclo[10.8.1.01,19.03,11.06,10.016,21]henicos-12(21)-ene-4,8,13-trione

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]+	485.18062	191.9
[M+Na]+	507.16256	203.5
[M-H]-	483.16606	201.9
[M+NH4]+	502.20716	207.2
[M+K]+	523.13650	206.3
[M+H-H2O]+	467.17060	189.1
[M+HCOO]-	529.17154	190.3
[M+CH3COO]-	543.18719	201.1
[M+Na-2H]-	505.14801	198.2
[M]+	484.17279	202.1
[M]-	484.17389	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.18062

191.9

[M+Na]+

507.16256

203.5

[M-H]-

483.16606

201.9

[M+NH4]+

502.20716

207.2

[M+K]+

523.13650

206.3

[M+H-H2O]+

467.17060

189.1

[M+HCOO]-

529.17154

190.3

[M+CH3COO]-

543.18719

201.1

[M+Na-2H]-

505.14801

198.2

[M]+

484.17279

202.1

[M]-

484.17389

202.1

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

Dukunolide e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe