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]+ 333.206036 181.9
[M+Na]+ 355.187978 186.2
[M-H]- 331.191484 182.7
[M+NH4]+ 350.232583 204.7
[M+K]+ 371.161918 181.4
[M+H-H2O]+ 315.196020 176.9
[M+HCOO]- 377.196961 188.1
[M+CH3COO]- 391.212611 207.3
[M+Na-2H]- 353.173426 182.5
[M]+ 332.19821142 176.3
[M]- 332.19930858 176.3
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.