PubChemLite - Neoacrimarine g (C29H25NO8)

Structural Information

Molecular Formula

SMILES

CC1(C(C(C2=C(O1)C=CC3=C2OC(=O)C=C3)OC4=CC=CC5=C4N(C6=C(C5=O)C(=CC(=C6)OC)O)C)O)C

InChI

InChI=1S/C29H25NO8/c1-29(2)28(34)27(23-19(38-29)10-8-14-9-11-21(32)37-26(14)23)36-20-7-5-6-16-24(20)30(3)17-12-15(35-4)13-18(31)22(17)25(16)33/h5-13,27-28,31,34H,1-4H3

InChIKey

MNOCITGIWBOSNH-UHFFFAOYSA-N

Compound name

1-hydroxy-5-[(9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl)oxy]-3-methoxy-10-methylacridin-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]+	516.16528	226.8
[M+Na]+	538.14722	238.7
[M-H]-	514.15072	235.8
[M+NH4]+	533.19182	233.5
[M+K]+	554.12116	237.1
[M+H-H2O]+	498.15526	213.2
[M+HCOO]-	560.15620	236.7
[M+CH3COO]-	574.17185	234.8
[M+Na-2H]-	536.13267	230.9
[M]+	515.15745	236.1
[M]-	515.15855	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.16528

226.8

[M+Na]+

538.14722

238.7

[M-H]-

514.15072

235.8

[M+NH4]+

533.19182

233.5

[M+K]+

554.12116

237.1

[M+H-H2O]+

498.15526

213.2

[M+HCOO]-

560.15620

236.7

[M+CH3COO]-

574.17185

234.8

[M+Na-2H]-

536.13267

230.9

[M]+

515.15745

236.1

[M]-

515.15855

236.1

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

Neoacrimarine g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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