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	197.6
[M+Na]+	505.14690	209.2
[M+NH4]+	500.19150	212.2
[M+K]+	521.12084	200.7
[M-H]-	481.15040	211.3
[M+Na-2H]-	503.13235	203.8
[M]+	482.15713	205.4
[M]-	482.15823	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.16496

197.6

[M+Na]+

505.14690

209.2

[M+NH4]+

500.19150

212.2

[M+K]+

521.12084

200.7

[M-H]-

481.15040

211.3

[M+Na-2H]-

503.13235

203.8

[M]+

482.15713

205.4

[M]-

482.15823

205.4

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

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