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]+ 365.19588 201.3
[M+Na]+ 387.17782 202.2
[M-H]- 363.18132 201.1
[M+NH4]+ 382.22242 201.3
[M+K]+ 403.15176 202.2
[M+H-H2O]+ 347.18586 193.8
[M+HCOO]- 409.18680 201.8
[M+CH3COO]- 423.20245 202.3
[M+Na-2H]- 385.16327 202.8
[M]+ 364.18805 201.4
[M]- 364.18915 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.