PubChemLite - 149301-47-3 (C39H41NO9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C39H41NO9/c1-11-37(3,4)21-15-19-32(44)26-20(17-39(7,8)49-35(26)28(38(5,6)12-2)33(19)48-36(21)45)25-24(46-9)16-23(42)27-30(25)40-29-18(31(27)43)13-14-22(41)34(29)47-10/h11-16,20,41-42,44H,1-2,17H2,3-10H3,(H,40,43)

InChIKey

LOTKMARBSZKWMQ-UHFFFAOYSA-N

Compound name

1,6-dihydroxy-4-[5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl]-3,5-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]+	668.28542	272.6
[M+Na]+	690.26736	280.8
[M-H]-	666.27086	278.1
[M+NH4]+	685.31196	271.8
[M+K]+	706.24130	280.1
[M+H-H2O]+	650.27540	260.1
[M+HCOO]-	712.27634	272.6
[M+CH3COO]-	726.29199	279.2
[M+Na-2H]-	688.25281	273.3
[M]+	667.27759	281.8
[M]-	667.27869	281.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

668.28542

272.6

[M+Na]+

690.26736

280.8

[M-H]-

666.27086

278.1

[M+NH4]+

685.31196

271.8

[M+K]+

706.24130

280.1

[M+H-H2O]+

650.27540

260.1

[M+HCOO]-

712.27634

272.6

[M+CH3COO]-

726.29199

279.2

[M+Na-2H]-

688.25281

273.3

[M]+

667.27759

281.8

[M]-

667.27869

281.8

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

149301-47-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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