CID 90658968

Kauralexin b1

Structural Information

Molecular Formula
C20H30O2
SMILES
CC1(CCCC2(C1CCC34C2CCC(C3)C(=C4)C(=O)O)C)C
InChI
InChI=1S/C20H30O2/c1-18(2)8-4-9-19(3)15(18)7-10-20-11-13(5-6-16(19)20)14(12-20)17(21)22/h12-13,15-16H,4-11H2,1-3H3,(H,21,22)
InChIKey
DULGJEIWRQIEDP-UHFFFAOYSA-N
Compound name
5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

302.22458 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.23186 176.8
[M+Na]+ 325.21380 181.8
[M-H]- 301.21730 179.1
[M+NH4]+ 320.25840 201.8
[M+K]+ 341.18774 176.3
[M+H-H2O]+ 285.22184 170.7
[M+HCOO]- 347.22278 185.1
[M+CH3COO]- 361.23843 185.6
[M+Na-2H]- 323.19925 178.0
[M]+ 302.22403 170.9
[M]- 302.22513 170.9
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

No patent data available for this compound.