CID 3013035

4-[(4s,4as,5s,8s,8as)-8-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f]benzofuran-4-yl]-2-methyl-butanoic acid

Structural Information

Molecular Formula
C20H28O5
SMILES
C[C@H]1CC[C@@H]([C@@H]2[C@@]1([C@@H](C3=C(C2=O)OC=C3C)CCC(C)C(=O)O)C)O
InChI
InChI=1S/C20H28O5/c1-10(19(23)24)5-7-13-15-11(2)9-25-18(15)17(22)16-14(21)8-6-12(3)20(13,16)4/h9-10,12-14,16,21H,5-8H2,1-4H3,(H,23,24)/t10?,12-,13+,14-,16-,20-/m0/s1
InChIKey
FHCARXQLVDCCOP-AXTWZVFHSA-N
Compound name
4-[(4S,4aS,5S,8S,8aS)-8-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl]-2-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

348.19366 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.20094 182.4
[M+Na]+ 371.18288 188.8
[M-H]- 347.18638 185.2
[M+NH4]+ 366.22748 199.4
[M+K]+ 387.15682 186.0
[M+H-H2O]+ 331.19092 178.4
[M+HCOO]- 393.19186 192.8
[M+CH3COO]- 407.20751 214.0
[M+Na-2H]- 369.16833 180.1
[M]+ 348.19311 183.0
[M]- 348.19421 183.0
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.