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]+ 303.231856 176.8
[M+Na]+ 325.213798 181.8
[M-H]- 301.217304 179.1
[M+NH4]+ 320.258403 201.8
[M+K]+ 341.187738 176.3
[M+H-H2O]+ 285.221840 170.7
[M+HCOO]- 347.222781 185.1
[M+CH3COO]- 361.238431 185.6
[M+Na-2H]- 323.199246 178.0
[M]+ 302.22403142 170.9
[M]- 302.22512858 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.