PubChemLite - Schembl3771750 (C27H24O5)

Structural Information

Molecular Formula

SMILES

CCCC1=CC(=O)OC2=C3C(=O)C=C(OC3=C4C=CC(OC4=C12)(C)C)C5=CC=C(C=C5)C

InChI

InChI=1S/C27H24O5/c1-5-6-17-13-21(29)31-26-22(17)25-18(11-12-27(3,4)32-25)24-23(26)19(28)14-20(30-24)16-9-7-15(2)8-10-16/h7-14H,5-6H2,1-4H3

InChIKey

QUKXYTDIPYEAAU-UHFFFAOYSA-N

Compound name

10,10-dimethyl-16-(4-methylphenyl)-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,11,13,16-hexaene-4,18-dione

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]+	429.16966	207.3
[M+Na]+	451.15160	220.6
[M-H]-	427.15510	220.1
[M+NH4]+	446.19620	218.6
[M+K]+	467.12554	218.6
[M+H-H2O]+	411.15964	195.8
[M+HCOO]-	473.16058	223.7
[M+CH3COO]-	487.17623	218.6
[M+Na-2H]-	449.13705	213.3
[M]+	428.16183	217.1
[M]-	428.16293	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.16966

207.3

[M+Na]+

451.15160

220.6

[M-H]-

427.15510

220.1

[M+NH4]+

446.19620

218.6

[M+K]+

467.12554

218.6

[M+H-H2O]+

411.15964

195.8

[M+HCOO]-

473.16058

223.7

[M+CH3COO]-

487.17623

218.6

[M+Na-2H]-

449.13705

213.3

[M]+

428.16183

217.1

[M]-

428.16293

217.1

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

Schembl3771750

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe