CID 199609

Dihydrochaparrinone

Structural Information

Molecular Formula
C20H28O7
SMILES
C[C@@H]1[C@@H]2CC(=O)O[C@H]3C24[C@@H]([C@@]5([C@@H](C3)C(CC(=O)[C@H]5O)C)C)[C@@]([C@@H]1O)(CO4)O
InChI
InChI=1S/C20H28O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-20-11(6-14(22)27-13)9(2)15(23)19(25,7-26-20)17(18)20/h8-11,13,15-17,23-25H,4-7H2,1-3H3/t8?,9-,10+,11+,13-,15-,16-,17+,18-,19+,20?/m1/s1
InChIKey
ZCAKGRFWNGSWEO-MOCWUDHTSA-N
Compound name
(4S,5R,6R,7S,11R,13S,17S,18S,19S)-4,5,17-trihydroxy-6,14,18-trimethyl-2,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadecane-9,16-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.1835 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.19078 183.6
[M+Na]+ 403.17272 190.3
[M-H]- 379.17622 186.2
[M+NH4]+ 398.21732 202.6
[M+K]+ 419.14666 188.1
[M+H-H2O]+ 363.18076 179.0
[M+HCOO]- 425.18170 184.5
[M+CH3COO]- 439.19735 191.7
[M+Na-2H]- 401.15817 185.7
[M]+ 380.18295 181.4
[M]- 380.18405 181.4
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.