PubChemLite - Neoacrimarine b (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	266.1
[M+Na]+	690.26736	281.2
[M+NH4]+	685.31196	269.4
[M+K]+	706.24130	246.0
[M-H]-	666.27086	270.5
[M+Na-2H]-	688.25281	254.9
[M]+	667.27759	270.0
[M]-	667.27869	270.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

668.28542

266.1

[M+Na]+

690.26736

281.2

[M+NH4]+

685.31196

269.4

[M+K]+

706.24130

246.0

[M-H]-

666.27086

270.5

[M+Na-2H]-

688.25281

254.9

[M]+

667.27759

270.0

[M]-

667.27869

270.0

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

Neoacrimarine b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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