CID 65961

Raxofelast

Structural Information

Molecular Formula
C15H18O5
SMILES
CC1=C(C(=C(C2=C1OC(C2)CC(=O)O)C)OC(=O)C)C
InChI
InChI=1S/C15H18O5/c1-7-8(2)15-12(5-11(20-15)6-13(17)18)9(3)14(7)19-10(4)16/h11H,5-6H2,1-4H3,(H,17,18)
InChIKey
QLWBKUUORSULMI-UHFFFAOYSA-N
Compound name
2-(5-acetyloxy-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

20
References

494
Patents

278.11542 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.122696 161.2
[M+Na]+ 301.104638 170.2
[M-H]- 277.108144 165.9
[M+NH4]+ 296.149243 179.0
[M+K]+ 317.078578 169.2
[M+H-H2O]+ 261.112680 156.6
[M+HCOO]- 323.113621 179.9
[M+CH3COO]- 337.129271 200.7
[M+Na-2H]- 299.090086 161.1
[M]+ 278.11487142 166.7
[M]- 278.11596858 166.7
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

patents stripe