PubChemLite - Dukunolide b (C26H26O10)

Structural Information

Molecular Formula

SMILES

CC1(C(=O)C2(CC34C(O3)CCC5(C4=C(C2(C6(C17C(O7)C(=O)O6)C)O)C(=O)OC5C8=COC=C8)C)O)C

InChI

InChI=1S/C26H26O10/c1-20(2)19(29)24(30)10-23-12(34-23)5-7-21(3)14(23)13(17(27)33-15(21)11-6-8-32-9-11)25(24,31)22(4)26(20)16(35-26)18(28)36-22/h6,8-9,12,15-16,30-31H,5,7,10H2,1-4H3

InChIKey

CDCHBVSDWNDPOE-UHFFFAOYSA-N

Compound name

16-(furan-3-yl)-3,12-dihydroxy-5,5,11,17-tetramethyl-7,10,15,21-tetraoxaheptacyclo[11.8.1.01,20.03,12.06,8.06,11.017,22]docos-13(22)-ene-4,9,14-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]+	499.15988	183.3
[M+Na]+	521.14182	192.9
[M-H]-	497.14532	193.2
[M+NH4]+	516.18642	192.0
[M+K]+	537.11576	201.9
[M+H-H2O]+	481.14986	182.7
[M+HCOO]-	543.15080	176.1
[M+CH3COO]-	557.16645	190.7
[M+Na-2H]-	519.12727	189.9
[M]+	498.15205	198.1
[M]-	498.15315	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.15988

183.3

[M+Na]+

521.14182

192.9

[M-H]-

497.14532

193.2

[M+NH4]+

516.18642

192.0

[M+K]+

537.11576

201.9

[M+H-H2O]+

481.14986

182.7

[M+HCOO]-

543.15080

176.1

[M+CH3COO]-

557.16645

190.7

[M+Na-2H]-

519.12727

189.9

[M]+

498.15205

198.1

[M]-

498.15315

198.1

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

Dukunolide b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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