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]+	441.154406	200.1
[M+Na]+	463.136348	208.1
[M-H]-	439.139854	207.8
[M+NH4]+	458.180953	211.8
[M+K]+	479.110288	207.5
[M+H-H2O]+	423.144390	189.8
[M+HCOO]-	485.145331	208.8
[M+CH3COO]-	499.160981	208.6
[M+Na-2H]-	461.121796	205.6
[M]+	440.14658142	202.9
[M]-	440.14767858	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.154406

200.1

[M+Na]+

463.136348

208.1

[M-H]-

439.139854

207.8

[M+NH4]+

458.180953

211.8

[M+K]+

479.110288

207.5

[M+H-H2O]+

423.144390

189.8

[M+HCOO]-

485.145331

208.8

[M+CH3COO]-

499.160981

208.6

[M+Na-2H]-

461.121796

205.6

[M]+

440.14658142

202.9

[M]-

440.14767858

202.9

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