CID 494049

Kauralexin a2

Structural Information

Molecular Formula
C20H30O4
SMILES
CC12CCCC(C1CCC34C2CCC(C3)C(C4)C(=O)O)(C)C(=O)O
InChI
InChI=1S/C20H30O4/c1-18-7-3-8-19(2,17(23)24)14(18)6-9-20-10-12(4-5-15(18)20)13(11-20)16(21)22/h12-15H,3-11H2,1-2H3,(H,21,22)(H,23,24)
InChIKey
HITLMPHPGUZLGI-UHFFFAOYSA-N
Compound name
5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5,14-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

2
Patents

334.21442 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.22170 183.3
[M+Na]+ 357.20364 186.6
[M-H]- 333.20714 183.6
[M+NH4]+ 352.24824 205.8
[M+K]+ 373.17758 181.8
[M+H-H2O]+ 317.21168 178.4
[M+HCOO]- 379.21262 187.9
[M+CH3COO]- 393.22827 207.8
[M+Na-2H]- 355.18909 182.9
[M]+ 334.21387 176.1
[M]- 334.21497 176.1
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