CID 477028

Chembl306631

Structural Information

Molecular Formula
C15H16O4
SMILES
CC1=C2C[C@@]3([C@H](CCC=C3C=C2OC1=O)C(=O)O)C
InChI
InChI=1S/C15H16O4/c1-8-10-7-15(2)9(6-12(10)19-14(8)18)4-3-5-11(15)13(16)17/h4,6,11H,3,5,7H2,1-2H3,(H,16,17)/t11-,15+/m1/s1
InChIKey
VFBTUNRAFFHJBY-ABAIWWIYSA-N
Compound name
(4aR,5S)-3,4a-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

260.10486 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.11214 156.0
[M+Na]+ 283.09408 164.9
[M-H]- 259.09758 161.0
[M+NH4]+ 278.13868 177.1
[M+K]+ 299.06802 162.4
[M+H-H2O]+ 243.10212 151.6
[M+HCOO]- 305.10306 172.2
[M+CH3COO]- 319.11871 194.9
[M+Na-2H]- 281.07953 159.7
[M]+ 260.10431 156.5
[M]- 260.10541 156.5
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.