PubChemLite - Dioxinoacrimarine a (C29H23NO8)

Structural Information

Molecular Formula

SMILES

CC1(COC2=C(O1)C=CC3=C2N(C4=C(C3=O)C(=CC(=C4)OC)O)C)/C=C/C5=C(C=CC6=C5OC(=O)C=C6)O

InChI

InChI=1S/C29H23NO8/c1-29(11-10-17-20(31)7-4-15-5-9-23(33)37-27(15)17)14-36-28-22(38-29)8-6-18-25(28)30(2)19-12-16(35-3)13-21(32)24(19)26(18)34/h4-13,31-32H,14H2,1-3H3/b11-10+

InChIKey

AEXHLHGCDOTWGS-ZHACJKMWSA-N

Compound name

8-hydroxy-3-[(E)-2-(7-hydroxy-2-oxochromen-8-yl)ethenyl]-10-methoxy-3,12-dimethyl-2H-[1,4]dioxino[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]+	514.14968	226.8
[M+Na]+	536.13162	238.8
[M-H]-	512.13512	236.3
[M+NH4]+	531.17622	232.2
[M+K]+	552.10556	237.4
[M+H-H2O]+	496.13966	213.2
[M+HCOO]-	558.14060	236.1
[M+CH3COO]-	572.15625	234.7
[M+Na-2H]-	534.11707	231.6
[M]+	513.14185	235.7
[M]-	513.14295	235.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.14968

226.8

[M+Na]+

536.13162

238.8

[M-H]-

512.13512

236.3

[M+NH4]+

531.17622

232.2

[M+K]+

552.10556

237.4

[M+H-H2O]+

496.13966

213.2

[M+HCOO]-

558.14060

236.1

[M+CH3COO]-

572.15625

234.7

[M+Na-2H]-

534.11707

231.6

[M]+

513.14185

235.7

[M]-

513.14295

235.7

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

Dioxinoacrimarine a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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