PubChemLite - 4-o-acetyl-rubiginone d2 (C22H18O7)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H](C(=O)C2=C([C@@H]1OC(=O)C)C=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)OC)O

InChI

InChI=1S/C22H18O7/c1-9-18(24)21(27)17-13(22(9)29-10(2)23)8-7-12-16(17)20(26)11-5-4-6-14(28-3)15(11)19(12)25/h4-9,18,22,24H,1-3H3/t9-,18+,22-/m1/s1

InChIKey

DXRKISDBIVBBFG-WEYJGOAGSA-N

Compound name

[(2S,3R,4R)-2-hydroxy-8-methoxy-3-methyl-1,7,12-trioxo-3,4-dihydro-2H-benzo[a]anthracen-4-yl] acetate

Related CIDs

2D Structure

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]+	395.11254	185.6
[M+Na]+	417.09448	195.0
[M-H]-	393.09798	190.9
[M+NH4]+	412.13908	199.6
[M+K]+	433.06842	191.8
[M+H-H2O]+	377.10252	177.9
[M+HCOO]-	439.10346	199.3
[M+CH3COO]-	453.11911	226.4
[M+Na-2H]-	415.07993	186.6
[M]+	394.10471	190.1
[M]-	394.10581	190.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.11254

185.6

[M+Na]+

417.09448

195.0

[M-H]-

393.09798

190.9

[M+NH4]+

412.13908

199.6

[M+K]+

433.06842

191.8

[M+H-H2O]+

377.10252

177.9

[M+HCOO]-

439.10346

199.3

[M+CH3COO]-

453.11911

226.4

[M+Na-2H]-

415.07993

186.6

[M]+

394.10471

190.1

[M]-

394.10581

190.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4-o-acetyl-rubiginone d2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe