CID 131752649

Ent-15,16-epoxy-1(10),13(16),14-halimatrien-19-oic acid

Structural Information

Molecular Formula
C20H28O3
SMILES
CC1CCC2C(=CCCC2(C)C(=O)O)C1(C)CCC3=COC=C3
InChI
InChI=1S/C20H28O3/c1-14-6-7-17-16(5-4-10-20(17,3)18(21)22)19(14,2)11-8-15-9-12-23-13-15/h5,9,12-14,17H,4,6-8,10-11H2,1-3H3,(H,21,22)
InChIKey
ULDQVWIHFPQAFF-UHFFFAOYSA-N
Compound name
5-[2-(furan-3-yl)ethyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.20386 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.211136 177.0
[M+Na]+ 339.193078 182.6
[M-H]- 315.196584 183.1
[M+NH4]+ 334.237683 196.2
[M+K]+ 355.167018 179.6
[M+H-H2O]+ 299.201120 171.3
[M+HCOO]- 361.202061 191.4
[M+CH3COO]- 375.217711 205.3
[M+Na-2H]- 337.178526 177.9
[M]+ 316.20331142 175.6
[M]- 316.20440858 175.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.