CID 156908049

90806-14-7

Structural Information

Molecular Formula
C20H28O6
SMILES
C[C@@]12CC[C@@H]([C@@]([C@H]1[C@@H]([C@]34[C@H]2C[C@@H]([C@H](C3)C(=C)C4)O)C(=O)O)(C)C(=O)O)O
InChI
InChI=1S/C20H28O6/c1-9-7-20-8-10(9)11(21)6-12(20)18(2)5-4-13(22)19(3,17(25)26)15(18)14(20)16(23)24/h10-15,21-22H,1,4-8H2,2-3H3,(H,23,24)(H,25,26)/t10-,11+,12+,13+,14-,15+,18+,19-,20+/m1/s1
InChIKey
RKDWVYHBXWADKI-TVOMTTNMSA-N
Compound name
(1R,2S,3S,4S,5S,8S,9S,11S,12R)-5,11-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

23
Patents

364.1886 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.195876 185.9
[M+Na]+ 387.177818 191.7
[M-H]- 363.181324 185.0
[M+NH4]+ 382.222423 208.4
[M+K]+ 403.151758 186.3
[M+H-H2O]+ 347.185860 185.0
[M+HCOO]- 409.186801 190.1
[M+CH3COO]- 423.202451 211.1
[M+Na-2H]- 385.163266 183.6
[M]+ 364.18805142 181.4
[M]- 364.18914858 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.