CID 131753122

Secoeremopetasitolide a

Structural Information

Molecular Formula
C19H26O7
SMILES
C/C=C(/C)\C(=O)OC(C1=C(C(OC1=O)O)C)C2(C(C(CCC2=O)O)C)C
InChI
InChI=1S/C19H26O7/c1-6-9(2)16(22)25-15(14-10(3)17(23)26-18(14)24)19(5)11(4)12(20)7-8-13(19)21/h6,11-12,15,17,20,23H,7-8H2,1-5H3/b9-6-
InChIKey
JNKNAUQBPPWDQQ-TWGQIWQCSA-N
Compound name
[(3-hydroxy-1,2-dimethyl-6-oxocyclohexyl)-(2-hydroxy-3-methyl-5-oxo-2H-furan-4-yl)methyl] (Z)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.16785 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.175126 180.7
[M+Na]+ 389.157068 186.4
[M-H]- 365.160574 185.4
[M+NH4]+ 384.201673 194.6
[M+K]+ 405.131008 185.5
[M+H-H2O]+ 349.165110 176.9
[M+HCOO]- 411.166051 193.6
[M+CH3COO]- 425.181701 214.3
[M+Na-2H]- 387.142516 175.4
[M]+ 366.16730142 182.0
[M]- 366.16839858 182.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.