CID 131752448

Schembl29412039

Structural Information

Molecular Formula
C20H28O6
SMILES
CC12CCC(C(C1C(C34C2CC(C(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)
InChIKey
RKDWVYHBXWADKI-UHFFFAOYSA-N
Compound name
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

18
Patents

364.1886 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.19588 185.9
[M+Na]+ 387.17782 191.7
[M-H]- 363.18132 185.0
[M+NH4]+ 382.22242 208.4
[M+K]+ 403.15176 186.3
[M+H-H2O]+ 347.18586 185.0
[M+HCOO]- 409.18680 190.1
[M+CH3COO]- 423.20245 211.1
[M+Na-2H]- 385.16327 183.6
[M]+ 364.18805 181.4
[M]- 364.18915 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

literature stripe

Patent stripe

patents stripe