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]+ 337.12818 176.1
[M+Na]+ 359.11012 181.1
[M-H]- 335.11362 178.2
[M+NH4]+ 354.15472 189.5
[M+K]+ 375.08406 180.7
[M+H-H2O]+ 319.11816 170.6
[M+HCOO]- 381.11910 191.0
[M+CH3COO]- 395.13475 207.4
[M+Na-2H]- 357.09557 173.7
[M]+ 336.12035 180.4
[M]- 336.12145 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.