CID 71296146

(2s-3s)-versiconal hemiacetal(1-)

Structural Information

Molecular Formula
C18H14O8
SMILES
C1=C(C=C(C2=C1C(=O)C3=CC4=C([C@@H]([C@H](O4)O)CCO)C(=C3C2=O)O)O)O
InChI
InChI=1S/C18H14O8/c19-2-1-7-13-11(26-18(7)25)5-9-14(17(13)24)16(23)12-8(15(9)22)3-6(20)4-10(12)21/h3-5,7,18-21,24-25H,1-2H2/t7-,18-/m0/s1
InChIKey
CMMJVRKBQZHKPV-VIIUKITBSA-N
Compound name
(2S,3S)-2,4,6,8-tetrahydroxy-3-(2-hydroxyethyl)-2,3-dihydronaphtho[2,3-f][1]benzofuran-5,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

0
Patents

358.06888 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.07616 178.3
[M+Na]+ 381.05810 189.5
[M+NH4]+ 376.10270 183.5
[M+K]+ 397.03204 188.2
[M-H]- 357.06160 178.7
[M+Na-2H]- 379.04355 176.1
[M]+ 358.06833 179.6
[M]- 358.06943 179.6
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.