PubChemLite - Dukunolide a (C26H26O9)

Structural Information

Molecular Formula

SMILES

CC1(C(=O)C2(CC3=CCCC4(C3=C(C2(C5(C16C(O6)C(=O)O5)C)O)C(=O)OC4C7=COC=C7)C)O)C

InChI

InChI=1S/C26H26O9/c1-21(2)20(29)24(30)10-12-6-5-8-22(3)14(12)15(18(27)33-16(22)13-7-9-32-11-13)25(24,31)23(4)26(21)17(34-26)19(28)35-23/h6-7,9,11,16-17,30-31H,5,8,10H2,1-4H3

InChIKey

BATTZJIKLZSIAU-UHFFFAOYSA-N

Compound name

18-(furan-3-yl)-2,11-dihydroxy-3,9,9,17-tetramethyl-4,7,19-trioxahexacyclo[11.7.1.02,11.03,8.06,8.017,21]henicosa-1(21),13-diene-5,10,20-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]+	483.16496	191.2
[M+Na]+	505.14690	203.7
[M-H]-	481.15040	201.7
[M+NH4]+	500.19150	206.6
[M+K]+	521.12084	206.5
[M+H-H2O]+	465.15494	188.2
[M+HCOO]-	527.15588	191.0
[M+CH3COO]-	541.17153	200.9
[M+Na-2H]-	503.13235	198.2
[M]+	482.15713	202.7
[M]-	482.15823	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.16496

191.2

[M+Na]+

505.14690

203.7

[M-H]-

481.15040

201.7

[M+NH4]+

500.19150

206.6

[M+K]+

521.12084

206.5

[M+H-H2O]+

465.15494

188.2

[M+HCOO]-

527.15588

191.0

[M+CH3COO]-

541.17153

200.9

[M+Na-2H]-

503.13235

198.2

[M]+

482.15713

202.7

[M]-

482.15823

202.7

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

Dukunolide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe