CID 90657503

Kauralexin a3

Structural Information

Molecular Formula
C20H30O3
SMILES
C[C@]1(CCC[C@@]2(C1CC[C@]34C2CC[C@H](C3)C(C4)C(=O)O)C)C=O
InChI
InChI=1S/C20H30O3/c1-18(12-21)7-3-8-19(2)15(18)6-9-20-10-13(4-5-16(19)20)14(11-20)17(22)23/h12-16H,3-11H2,1-2H3,(H,22,23)/t13-,14?,15?,16?,18+,19-,20+/m1/s1
InChIKey
KVKFKHMIIMGSRS-OAATZGEPSA-N
Compound name
(1S,5R,9S,13R)-5-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

318.21948 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.226756 179.9
[M+Na]+ 341.208698 184.0
[M-H]- 317.212204 181.6
[M+NH4]+ 336.253303 203.9
[M+K]+ 357.182638 178.7
[M+H-H2O]+ 301.216740 174.0
[M+HCOO]- 363.217681 187.0
[M+CH3COO]- 377.233331 188.0
[M+Na-2H]- 339.194146 180.5
[M]+ 318.21893142 173.4
[M]- 318.22002858 173.4
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

patents stripe