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	192.7
[M+Na]+	417.18838	195.9
[M-H]-	393.19188	191.9
[M+NH4]+	412.23298	209.0
[M+K]+	433.16232	196.5
[M+H-H2O]+	377.19642	189.2
[M+HCOO]-	439.19736	196.1
[M+CH3COO]-	453.21301	227.1
[M+Na-2H]-	415.17383	193.6
[M]+	394.19861	200.3
[M]-	394.19971	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.20644

192.7

[M+Na]+

417.18838

195.9

[M-H]-

393.19188

191.9

[M+NH4]+

412.23298

209.0

[M+K]+

433.16232

196.5

[M+H-H2O]+

377.19642

189.2

[M+HCOO]-

439.19736

196.1

[M+CH3COO]-

453.21301

227.1

[M+Na-2H]-

415.17383

193.6

[M]+

394.19861

200.3

[M]-

394.19971

200.3

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