PubChemLite - 152490-56-7 (C28H24O5)

Structural Information

Molecular Formula

SMILES

C[C@]12[C@H](COC3=C1C=CC(=C3)OC)C4=CC(=C(C=C4O2)OCC5=CC=CC6=CC=CC=C65)O

InChI

InChI=1S/C28H24O5/c1-28-22-11-10-19(30-2)12-26(22)32-16-23(28)21-13-24(29)27(14-25(21)33-28)31-15-18-8-5-7-17-6-3-4-9-20(17)18/h3-14,23,29H,15-16H2,1-2H3/t23-,28-/m1/s1

InChIKey

FDZPPIFOWHVEBG-QDPGVEIFSA-N

Compound name

(6aS,11aS)-3-methoxy-11a-methyl-9-(naphthalen-1-ylmethoxy)-6,6a-dihydro-[1]benzofuro[3,2-c]chromen-8-ol

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]+	441.16966	205.3
[M+Na]+	463.15160	214.1
[M-H]-	439.15510	215.5
[M+NH4]+	458.19620	218.5
[M+K]+	479.12554	210.5
[M+H-H2O]+	423.15964	195.1
[M+HCOO]-	485.16058	218.2
[M+CH3COO]-	499.17623	214.6
[M+Na-2H]-	461.13705	209.3
[M]+	440.16183	210.3
[M]-	440.16293	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.16966

205.3

[M+Na]+

463.15160

214.1

[M-H]-

439.15510

215.5

[M+NH4]+

458.19620

218.5

[M+K]+

479.12554

210.5

[M+H-H2O]+

423.15964

195.1

[M+HCOO]-

485.16058

218.2

[M+CH3COO]-

499.17623

214.6

[M+Na-2H]-

461.13705

209.3

[M]+

440.16183

210.3

[M]-

440.16293

210.3

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

152490-56-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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