CID 3085504

71550-38-4

Structural Information

Molecular Formula
C17H20O7
SMILES
CCC[C@H]([C@@H](CC)[C@@H](O)OC(=O)C1=CC2=C(C=C1)C(=O)OC2=O)O
InChI
InChI=1S/C17H20O7/c1-3-5-13(18)10(4-2)15(20)23-14(19)9-6-7-11-12(8-9)17(22)24-16(11)21/h6-8,10,13,15,18,20H,3-5H2,1-2H3/t10-,13-,15+/m1/s1
InChIKey
VIQQIGYPXFBCKB-YVLXSGLVSA-N
Compound name
[(1S,2R,3R)-2-ethyl-1,3-dihydroxyhexyl] 1,3-dioxo-2-benzofuran-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.1209 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.128176 176.1
[M+Na]+ 359.110118 181.1
[M-H]- 335.113624 178.2
[M+NH4]+ 354.154723 189.5
[M+K]+ 375.084058 180.7
[M+H-H2O]+ 319.118160 170.6
[M+HCOO]- 381.119101 191.0
[M+CH3COO]- 395.134751 207.4
[M+Na-2H]- 357.095566 173.7
[M]+ 336.12035142 180.4
[M]- 336.12144858 180.4
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.