PubChemLite - Pnhimpbisrqkhv-uhfffaoysa-n (C24H24O8)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=CC3=C(CC4(C(O3)CCC5(C4C(=O)C=CC5)O)O)C(=O)O2)OC

InChI

InChI=1S/C24H24O8/c1-29-16-6-5-13(10-19(16)30-2)17-11-18-14(22(26)32-17)12-24(28)20(31-18)7-9-23(27)8-3-4-15(25)21(23)24/h3-6,10-11,20-21,27-28H,7-9,12H2,1-2H3

InChIKey

PNHIMPBISRQKHV-UHFFFAOYSA-N

Compound name

14-(3,4-dimethoxyphenyl)-1,7-dihydroxy-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-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]+	441.15441	200.6
[M+Na]+	463.13635	214.1
[M+NH4]+	458.18095	209.8
[M+K]+	479.11029	204.7
[M-H]-	439.13985	206.6
[M+Na-2H]-	461.12180	205.0
[M]+	440.14658	204.6
[M]-	440.14768	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.15441

200.6

[M+Na]+

463.13635

214.1

[M+NH4]+

458.18095

209.8

[M+K]+

479.11029

204.7

[M-H]-

439.13985

206.6

[M+Na-2H]-

461.12180

205.0

[M]+

440.14658

204.6

[M]-

440.14768

204.6

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

Pnhimpbisrqkhv-uhfffaoysa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe