PubChemLite - Neoacrimarine j (C28H23NO9)

Structural Information

Molecular Formula

SMILES

CC1(C(C(C2=C(O1)C=CC3=C2OC(=O)C=C3)OC4=C(C=CC5=C4NC6=C(C5=O)C(=CC(=C6)OC)O)O)O)C

InChI

InChI=1S/C28H23NO9/c1-28(2)27(34)26(21-18(38-28)8-4-12-5-9-19(32)36-24(12)21)37-25-16(30)7-6-14-22(25)29-15-10-13(35-3)11-17(31)20(15)23(14)33/h4-11,26-27,30-31,34H,1-3H3,(H,29,33)

InChIKey

LCGFAZIBUURPDA-UHFFFAOYSA-N

Compound name

1,6-dihydroxy-5-[(9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl)oxy]-3-methoxy-10H-acridin-9-one

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]+	518.14455	224.5
[M+Na]+	540.12649	235.5
[M-H]-	516.12999	231.2
[M+NH4]+	535.17109	229.7
[M+K]+	556.10043	234.1
[M+H-H2O]+	500.13453	211.8
[M+HCOO]-	562.13547	231.9
[M+CH3COO]-	576.15112	231.5
[M+Na-2H]-	538.11194	229.0
[M]+	517.13672	232.1
[M]-	517.13782	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.14455

224.5

[M+Na]+

540.12649

235.5

[M-H]-

516.12999

231.2

[M+NH4]+

535.17109

229.7

[M+K]+

556.10043

234.1

[M+H-H2O]+

500.13453

211.8

[M+HCOO]-

562.13547

231.9

[M+CH3COO]-

576.15112

231.5

[M+Na-2H]-

538.11194

229.0

[M]+

517.13672

232.1

[M]-

517.13782

232.1

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

Neoacrimarine j

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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