PubChemLite - (+)-dukunolide d (C26H28O8)

Structural Information

Molecular Formula

SMILES

CC1(C2CC(=O)OC2(C3(C4=C5C(=CCCC5(C(OC4=O)C6=COC=C6)C)CC3(C1=O)O)O)C)C

InChI

InChI=1S/C26H28O8/c1-22(2)15-10-16(27)34-24(15,4)26(31)18-17-13(11-25(26,30)21(22)29)6-5-8-23(17,3)19(33-20(18)28)14-7-9-32-12-14/h6-7,9,12,15,19,30-31H,5,8,10-11H2,1-4H3

InChIKey

WUQGZJQZKDLECQ-UHFFFAOYSA-N

Compound name

17-(furan-3-yl)-2,10-dihydroxy-3,8,8,16-tetramethyl-4,18-dioxapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(20),12-diene-5,9,19-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]+	469.18568	198.3
[M+Na]+	491.16762	208.8
[M-H]-	467.17112	206.8
[M+NH4]+	486.21222	218.4
[M+K]+	507.14156	207.0
[M+H-H2O]+	451.17566	193.1
[M+HCOO]-	513.17660	202.5
[M+CH3COO]-	527.19225	207.7
[M+Na-2H]-	489.15307	202.5
[M]+	468.17785	202.5
[M]-	468.17895	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.18568

198.3

[M+Na]+

491.16762

208.8

[M-H]-

467.17112

206.8

[M+NH4]+

486.21222

218.4

[M+K]+

507.14156

207.0

[M+H-H2O]+

451.17566

193.1

[M+HCOO]-

513.17660

202.5

[M+CH3COO]-

527.19225

207.7

[M+Na-2H]-

489.15307

202.5

[M]+

468.17785

202.5

[M]-

468.17895

202.5

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

(+)-dukunolide d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe