PubChemLite - Neoacrimarine e (C35H35NO9)

Structural Information

Molecular Formula

SMILES

CC1(CC(C2=C(O1)C(=C3C(=C2O)C=CC(=O)O3)C(C)(C)C=C)C4=C(C=C(C5=C4NC6=C(C5=O)C=CC(=C6OC)OC)O)OC)C

InChI

InChI=1S/C35H35NO9/c1-9-34(2,3)26-31-17(11-13-22(38)44-31)30(40)24-18(15-35(4,5)45-33(24)26)23-21(42-7)14-19(37)25-28(23)36-27-16(29(25)39)10-12-20(41-6)32(27)43-8/h9-14,18,37,40H,1,15H2,2-8H3,(H,36,39)

InChIKey

XFTQVQSYVLDGDM-UHFFFAOYSA-N

Compound name

1-hydroxy-4-[5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl]-3,5,6-trimethoxy-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]+	614.23848	256.7
[M+Na]+	636.22042	266.4
[M-H]-	612.22392	263.8
[M+NH4]+	631.26502	258.7
[M+K]+	652.19436	265.7
[M+H-H2O]+	596.22846	243.3
[M+HCOO]-	658.22940	261.1
[M+CH3COO]-	672.24505	268.3
[M+Na-2H]-	634.20587	258.2
[M]+	613.23065	267.1
[M]-	613.23175	267.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.23848

256.7

[M+Na]+

636.22042

266.4

[M-H]-

612.22392

263.8

[M+NH4]+

631.26502

258.7

[M+K]+

652.19436

265.7

[M+H-H2O]+

596.22846

243.3

[M+HCOO]-

658.22940

261.1

[M+CH3COO]-

672.24505

268.3

[M+Na-2H]-

634.20587

258.2

[M]+

613.23065

267.1

[M]-

613.23175

267.1

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

Neoacrimarine e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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