CID 90657690

Ent-15-kaurene-17,19-dioic acid

Structural Information

Molecular Formula
C20H28O4
SMILES
C[C@@]12CCC[C@@](C1CC[C@]34C2CC[C@H](C3)C(=C4)C(=O)O)(C)C(=O)O
InChI
InChI=1S/C20H28O4/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/h11-12,14-15H,3-10H2,1-2H3,(H,21,22)(H,23,24)/t12-,14?,15?,18-,19-,20+/m1/s1
InChIKey
YQNLDLVKFNZFTI-FMSVMPKNSA-N
Compound name
(1S,5R,9S,13R)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5,14-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

332.19876 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.20604 180.6
[M+Na]+ 355.18798 187.0
[M+NH4]+ 350.23258 192.5
[M+K]+ 371.16192 178.2
[M-H]- 331.19148 180.2
[M+Na-2H]- 353.17343 182.0
[M]+ 332.19821 181.5
[M]- 332.19931 181.5
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.