CID 90658845

Kauralexin b3

Structural Information

Molecular Formula
C20H28O3
SMILES
C[C@]1(CCC[C@@]2(C1CC[C@]34C2CC[C@H](C3)C(=C4)C(=O)O)C)C=O
InChI
InChI=1S/C20H28O3/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/h11-13,15-16H,3-10H2,1-2H3,(H,22,23)/t13-,15?,16?,18+,19-,20+/m1/s1
InChIKey
MNWRXDQYFZSZMN-XDWXLIMRSA-N
Compound name
(1S,5R,9S,13R)-5-formyl-5,9-dimethyltetracyclo[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

316.20386 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21114 178.6
[M+Na]+ 339.19308 186.5
[M+NH4]+ 334.23768 191.6
[M+K]+ 355.16702 176.1
[M-H]- 315.19658 179.6
[M+Na-2H]- 337.17853 181.2
[M]+ 316.20331 180.2
[M]- 316.20441 180.2
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.