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 175.8
[M+Na]+ 381.05810 185.9
[M-H]- 357.06160 177.8
[M+NH4]+ 376.10270 189.5
[M+K]+ 397.03204 182.4
[M+H-H2O]+ 341.06614 171.2
[M+HCOO]- 403.06708 187.1
[M+CH3COO]- 417.08273 209.8
[M+Na-2H]- 379.04355 177.6
[M]+ 358.06833 178.9
[M]- 358.06943 178.9
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