PubChemLite - Acrimarine j (C35H33NO8)

Structural Information

Molecular Formula

SMILES

CC(=CC(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)C3=C4C(=C5C(=C3O)C(=O)C6=C(N5C)C(=C(C=C6)O)OC)C=CC(O4)(C)C)C

InChI

InChI=1S/C35H33NO8/c1-17(2)14-22(21-15-18-8-11-26(38)43-24(18)16-25(21)41-6)27-32(40)28-29(20-12-13-35(3,4)44-33(20)27)36(5)30-19(31(28)39)9-10-23(37)34(30)42-7/h8-16,22,37,40H,1-7H3

InChIKey

ZWXOIPZATSFFPY-UHFFFAOYSA-N

Compound name

6,10-dihydroxy-11-methoxy-5-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-3,3,12-trimethylpyrano[2,3-c]acridin-7-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]+	596.22792	251.3
[M+Na]+	618.20986	261.2
[M-H]-	594.21336	259.7
[M+NH4]+	613.25446	254.5
[M+K]+	634.18380	260.1
[M+H-H2O]+	578.21790	237.4
[M+HCOO]-	640.21884	258.3
[M+CH3COO]-	654.23449	257.0
[M+Na-2H]-	616.19531	250.6
[M]+	595.22009	262.0
[M]-	595.22119	262.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.22792

251.3

[M+Na]+

618.20986

261.2

[M-H]-

594.21336

259.7

[M+NH4]+

613.25446

254.5

[M+K]+

634.18380

260.1

[M+H-H2O]+

578.21790

237.4

[M+HCOO]-

640.21884

258.3

[M+CH3COO]-

654.23449

257.0

[M+Na-2H]-

616.19531

250.6

[M]+

595.22009

262.0

[M]-

595.22119

262.0

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

Acrimarine j

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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