PubChemLite - 72845-43-3 (C30H32O9)

Structural Information

Molecular Formula

SMILES

CC1COC2=CC=C(C=C2)C(C3=CC=C(C=C3)OCC(OC(=O)C4C(CC5C4C(=O)OC5=O)C(=O)O1)C)(C)C

InChI

InChI=1S/C30H32O9/c1-16-14-35-20-9-5-18(6-10-20)30(3,4)19-7-11-21(12-8-19)36-15-17(2)38-28(33)24-22(26(31)37-16)13-23-25(24)29(34)39-27(23)32/h5-12,16-17,22-25H,13-15H2,1-4H3

InChIKey

KGUWKGQBTBRXBV-UHFFFAOYSA-N

Compound name

2,2,9,22-tetramethyl-7,10,15,21,24-pentaoxapentacyclo[23.2.2.23,6.012,19.013,17]hentriaconta-1(27),3(31),4,6(30),25,28-hexaene-11,14,16,20-tetrone

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]+	537.21193	210.1
[M+Na]+	559.19387	203.5
[M-H]-	535.19737	195.3
[M+NH4]+	554.23847	214.8
[M+K]+	575.16781	208.9
[M+H-H2O]+	519.20191	210.9
[M+HCOO]-	581.20285	195.8
[M+CH3COO]-	595.21850	206.8
[M+Na-2H]-	557.17932	208.3
[M]+	536.20410	211.8
[M]-	536.20520	211.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.21193

210.1

[M+Na]+

559.19387

203.5

[M-H]-

535.19737

195.3

[M+NH4]+

554.23847

214.8

[M+K]+

575.16781

208.9

[M+H-H2O]+

519.20191

210.9

[M+HCOO]-

581.20285

195.8

[M+CH3COO]-

595.21850

206.8

[M+Na-2H]-

557.17932

208.3

[M]+

536.20410

211.8

[M]-

536.20520

211.8

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

72845-43-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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