CID 53297389

Nogalaviketone(1-)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CC(=O)C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O

InChI

InChI=1S/C21H16O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,16,22,26,28H,7H2,1-2H3/t16-,21-/m0/s1

InChIKey

NIJCZTKHKOATFT-KKSFZXQISA-N

Compound name

methyl (1R,2S)-2,5,7-trihydroxy-2-methyl-4,6,11-trioxo-1,3-dihydrotetracene-1-carboxylate

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 14
Patents: 396.0845 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	397.09178	184.5
[M+Na]+	419.07372	194.4
[M-H]-	395.07722	187.5
[M+NH4]+	414.11832	199.0
[M+K]+	435.04766	191.1
[M+H-H2O]+	379.08176	177.9
[M+HCOO]-	441.08270	195.5
[M+CH3COO]-	455.09835	221.5
[M+Na-2H]-	417.05917	186.9
[M]+	396.08395	187.3
[M]-	396.08505	187.3

Literature stripe

Patent stripe