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]+ 317.211136 178.5
[M+Na]+ 339.193078 183.6
[M-H]- 315.196584 180.7
[M+NH4]+ 334.237683 202.7
[M+K]+ 355.167018 178.2
[M+H-H2O]+ 299.201120 172.5
[M+HCOO]- 361.202061 187.1
[M+CH3COO]- 375.217711 187.2
[M+Na-2H]- 337.178526 180.1
[M]+ 316.20331142 173.5
[M]- 316.20440858 173.5
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.