CID 51221

Versiconol acetate

Structural Information

Molecular Formula
C20H18O9
SMILES
CC(=O)OCCC(CO)C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O
InChI
InChI=1S/C20H18O9/c1-8(22)29-3-2-9(7-21)15-14(25)6-12-17(19(15)27)20(28)16-11(18(12)26)4-10(23)5-13(16)24/h4-6,9,21,23-25,27H,2-3,7H2,1H3
InChIKey
BWYUKBCRHDFWFF-UHFFFAOYSA-N
Compound name
[4-hydroxy-3-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)butyl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

1
Patents

402.0951 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.10238 186.4
[M+Na]+ 425.08432 193.8
[M-H]- 401.08782 185.8
[M+NH4]+ 420.12892 196.2
[M+K]+ 441.05826 191.2
[M+H-H2O]+ 385.09236 180.0
[M+HCOO]- 447.09330 197.3
[M+CH3COO]- 461.10895 218.7
[M+Na-2H]- 423.06977 185.4
[M]+ 402.09455 190.1
[M]- 402.09565 190.1
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