PubChemLite - Neoacrimarine i (C29H25NO9)

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)OC)O)C

InChI

InChI=1S/C29H25NO9/c1-29(2)28(34)27(22-18(39-29)8-5-13-6-10-20(32)37-25(13)22)38-26-19(36-4)9-7-15-23(26)30-16-11-14(35-3)12-17(31)21(16)24(15)33/h5-12,27-28,31,34H,1-4H3,(H,30,33)

InChIKey

MHUAXBOYNZWGTG-UHFFFAOYSA-N

Compound name

1-hydroxy-5-[(9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl)oxy]-3,6-dimethoxy-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]+	532.16023	228.8
[M+Na]+	554.14217	239.7
[M-H]-	530.14567	236.5
[M+NH4]+	549.18677	234.0
[M+K]+	570.11611	238.7
[M+H-H2O]+	514.15021	215.4
[M+HCOO]-	576.15115	237.2
[M+CH3COO]-	590.16680	235.9
[M+Na-2H]-	552.12762	233.1
[M]+	531.15240	238.0
[M]-	531.15350	238.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.16023

228.8

[M+Na]+

554.14217

239.7

[M-H]-

530.14567

236.5

[M+NH4]+

549.18677

234.0

[M+K]+

570.11611

238.7

[M+H-H2O]+

514.15021

215.4

[M+HCOO]-

576.15115

237.2

[M+CH3COO]-

590.16680

235.9

[M+Na-2H]-

552.12762

233.1

[M]+

531.15240

238.0

[M]-

531.15350

238.0

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

Neoacrimarine i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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