PubChemLite - Secoeremopetasitolide b (C21H30O7)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)OC(C1=C(C(OC1=O)O)C)C2(C(C3CCC2C(O3)OC)C)C

InChI

InChI=1S/C21H30O7/c1-7-10(2)17(22)27-16(15-11(3)18(23)28-19(15)24)21(5)12(4)14-9-8-13(21)20(25-6)26-14/h7,12-14,16,18,20,23H,8-9H2,1-6H3/b10-7-

InChIKey

YEMKZDPASIYASW-YFHOEESVSA-N

Compound name

[(2-hydroxy-3-methyl-5-oxo-2H-furan-4-yl)-(3-methoxy-5,6-dimethyl-2-oxabicyclo[2.2.2]octan-5-yl)methyl] (Z)-2-methylbut-2-enoate

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]+	395.20644	187.5
[M+Na]+	417.18838	193.8
[M+NH4]+	412.23298	194.6
[M+K]+	433.16232	191.3
[M-H]-	393.19188	185.8
[M+Na-2H]-	415.17383	180.4
[M]+	394.19861	187.6
[M]-	394.19971	187.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.20644

187.5

[M+Na]+

417.18838

193.8

[M+NH4]+

412.23298

194.6

[M+K]+

433.16232

191.3

[M-H]-

393.19188

185.8

[M+Na-2H]-

415.17383

180.4

[M]+

394.19861

187.6

[M]-

394.19971

187.6

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

Secoeremopetasitolide b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe