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]+ 367.17513 180.7
[M+Na]+ 389.15707 186.4
[M-H]- 365.16057 185.4
[M+NH4]+ 384.20167 194.6
[M+K]+ 405.13101 185.5
[M+H-H2O]+ 349.16511 176.9
[M+HCOO]- 411.16605 193.6
[M+CH3COO]- 425.18170 214.3
[M+Na-2H]- 387.14252 175.4
[M]+ 366.16730 182.0
[M]- 366.16840 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.