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 181.9
[M+Na]+ 355.18798 186.2
[M-H]- 331.19148 182.7
[M+NH4]+ 350.23258 204.7
[M+K]+ 371.16192 181.4
[M+H-H2O]+ 315.19602 176.9
[M+HCOO]- 377.19696 188.1
[M+CH3COO]- 391.21261 207.3
[M+Na-2H]- 353.17343 182.5
[M]+ 332.19821 176.3
[M]- 332.19931 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.