PubChemLite - 5-methoxy-2,12-diphenyl-3,4-dihydro-2h,9h-dipyrano(2,3,4-kl:2',3'-a)xanthen-9-one (C31H22O5)

Structural Information

Molecular Formula

SMILES

COC1=C2CCC(OC2=C3C(=C1)OC4=CC(=O)C=C5C4=C3C=C(O5)C6=CC=CC=C6)C7=CC=CC=C7

InChI

InChI=1S/C31H22O5/c1-33-25-17-28-30(31-21(25)12-13-23(36-31)18-8-4-2-5-9-18)22-16-24(19-10-6-3-7-11-19)34-26-14-20(32)15-27(35-28)29(22)26/h2-11,14-17,23H,12-13H2,1H3

InChIKey

ZKOTWKIEVACBFM-UHFFFAOYSA-N

Compound name

9-methoxy-5,19-diphenyl-4,12,18-trioxapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(21),2,8,10,13,16,19-heptaen-15-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]+	475.15401	215.7
[M+Na]+	497.13595	225.4
[M-H]-	473.13945	229.9
[M+NH4]+	492.18055	222.5
[M+K]+	513.10989	223.2
[M+H-H2O]+	457.14399	201.3
[M+HCOO]-	519.14493	229.2
[M+CH3COO]-	533.16058	224.5
[M+Na-2H]-	495.12140	222.3
[M]+	474.14618	221.8
[M]-	474.14728	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.15401

215.7

[M+Na]+

497.13595

225.4

[M-H]-

473.13945

229.9

[M+NH4]+

492.18055

222.5

[M+K]+

513.10989

223.2

[M+H-H2O]+

457.14399

201.3

[M+HCOO]-

519.14493

229.2

[M+CH3COO]-

533.16058

224.5

[M+Na-2H]-

495.12140

222.3

[M]+

474.14618

221.8

[M]-

474.14728

221.8

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

5-methoxy-2,12-diphenyl-3,4-dihydro-2h,9h-dipyrano(2,3,4-kl:2',3'-a)xanthen-9-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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