CID 443820

Methyl nogalonate(1-)

Structural Information

Molecular Formula
C21H16O8
SMILES
CC(=O)CC(=O)C1=C(C2=C(C=C1CC(=O)OC)C(=O)C3=C(C2=O)C(=CC=C3)O)O
InChI
InChI=1S/C21H16O8/c1-9(22)6-14(24)16-10(8-15(25)29-2)7-12-18(20(16)27)21(28)17-11(19(12)26)4-3-5-13(17)23/h3-5,7,23,27H,6,8H2,1-2H3
InChIKey
QBPKMZSXGLNWOB-UHFFFAOYSA-N
Compound name
methyl 2-[4,5-dihydroxy-9,10-dioxo-3-(3-oxobutanoyl)anthracen-2-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

396.0845 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.09178 183.5
[M+Na]+ 419.07372 191.7
[M-H]- 395.07722 186.7
[M+NH4]+ 414.11832 195.3
[M+K]+ 435.04766 189.3
[M+H-H2O]+ 379.08176 176.7
[M+HCOO]- 441.08270 198.0
[M+CH3COO]- 455.09835 223.1
[M+Na-2H]- 417.05917 182.9
[M]+ 396.08395 189.0
[M]- 396.08505 189.0
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