CID 21778843

(5e)-3-[(1r,2s,5s,6r,9r)-2-hydroxy-6-(hydroxymethyl)-2-methyl-7-methylidene-10-oxabicyclo[7.1.0]decan-5-yl]-5-(2-hydroxy-2-methylpropylidene)furan-2-one

Structural Information

Molecular Formula
C20H28O6
SMILES
C[C@@]1(CC[C@@H]([C@H](C(=C)C[C@@H]2[C@H]1O2)CO)C3=C/C(=C\C(C)(C)O)/OC3=O)O
InChI
InChI=1S/C20H28O6/c1-11-7-16-17(26-16)20(4,24)6-5-13(15(11)10-21)14-8-12(25-18(14)22)9-19(2,3)23/h8-9,13,15-17,21,23-24H,1,5-7,10H2,2-4H3/b12-9+/t13-,15+,16-,17-,20+/m1/s1
InChIKey
QYSAEOBDCOBHDU-GVMFGWQHSA-N
Compound name
(5E)-3-[(1R,2S,5S,6R,9R)-2-hydroxy-6-(hydroxymethyl)-2-methyl-7-methylidene-10-oxabicyclo[7.1.0]decan-5-yl]-5-(2-hydroxy-2-methylpropylidene)furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.1886 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.195876 201.3
[M+Na]+ 387.177818 202.2
[M-H]- 363.181324 201.1
[M+NH4]+ 382.222423 201.3
[M+K]+ 403.151758 202.2
[M+H-H2O]+ 347.185860 193.8
[M+HCOO]- 409.186801 201.8
[M+CH3COO]- 423.202451 202.3
[M+Na-2H]- 385.163266 202.8
[M]+ 364.18805142 201.4
[M]- 364.18914858 201.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.