CID 107991

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

Structural Information

Molecular Formula
C20H16O9
SMILES
CC(=O)OCCC1C(OC2=C1C(=C3C(=C2)C(=O)C4=C(C3=O)C(=CC(=C4)O)O)O)O
InChI
InChI=1S/C20H16O9/c1-7(21)28-3-2-9-15-13(29-20(9)27)6-11-16(19(15)26)18(25)14-10(17(11)24)4-8(22)5-12(14)23/h4-6,9,20,22-23,26-27H,2-3H2,1H3
InChIKey
DYJNRRXQVSJBAA-UHFFFAOYSA-N
Compound name
2-(2,4,6,8-tetrahydroxy-5,10-dioxo-2,3-dihydronaphtho[2,3-f][1]benzofuran-3-yl)ethyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

6
Patents

400.07944 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.08672 185.5
[M+Na]+ 423.06866 194.6
[M-H]- 399.07216 188.4
[M+NH4]+ 418.11326 197.8
[M+K]+ 439.04260 192.5
[M+H-H2O]+ 383.07670 180.4
[M+HCOO]- 445.07764 196.8
[M+CH3COO]- 459.09329 219.8
[M+Na-2H]- 421.05411 185.9
[M]+ 400.07889 190.9
[M]- 400.07999 190.9
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