PubChemLite - 89507-31-3 (C31H16O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=CC=CC=C3C4=C2C5=C(O4)C6=C(C7=CC=CC=C7C8=CC=CC=C86)OC5=O

InChI

InChI=1S/C31H16O3/c32-31-27-25-21-13-5-1-9-17(21)19-11-3-7-15-23(19)28(25)33-30(27)26-22-14-6-2-10-18(22)20-12-4-8-16-24(20)29(26)34-31/h1-16H

InChIKey

AYGFZQBWTZGWLH-UHFFFAOYSA-N

Compound name

16,33-dioxaoctacyclo[16.15.0.02,15.03,8.09,14.019,32.020,25.026,31]tritriaconta-1(18),2(15),3,5,7,9,11,13,19(32),20,22,24,26,28,30-pentadecaen-17-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]+	437.11723	200.6
[M+Na]+	459.09917	215.3
[M-H]-	435.10267	213.5
[M+NH4]+	454.14377	215.0
[M+K]+	475.07311	209.1
[M+H-H2O]+	419.10721	188.5
[M+HCOO]-	481.10815	218.2
[M+CH3COO]-	495.12380	211.9
[M+Na-2H]-	457.08462	210.4
[M]+	436.10940	209.8
[M]-	436.11050	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.11723

200.6

[M+Na]+

459.09917

215.3

[M-H]-

435.10267

213.5

[M+NH4]+

454.14377

215.0

[M+K]+

475.07311

209.1

[M+H-H2O]+

419.10721

188.5

[M+HCOO]-

481.10815

218.2

[M+CH3COO]-

495.12380

211.9

[M+Na-2H]-

457.08462

210.4

[M]+

436.10940

209.8

[M]-

436.11050

209.8

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

89507-31-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe