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

0
Patents

318.21948 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.22676 179.9
[M+Na]+ 341.20870 184.0
[M-H]- 317.21220 181.6
[M+NH4]+ 336.25330 203.9
[M+K]+ 357.18264 178.7
[M+H-H2O]+ 301.21674 174.0
[M+HCOO]- 363.21768 187.0
[M+CH3COO]- 377.23333 188.0
[M+Na-2H]- 339.19415 180.5
[M]+ 318.21893 173.4
[M]- 318.22003 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

No patent data available for this compound.