PubChemLite - Chembl5291250 (C28H24O4)

Structural Information

Molecular Formula

SMILES

C1CC2=CC(=C(C=C2)OC3=CC=C(CCC4=CC(=C(C=C4)OC5=CC=C1C=C5)O)C=C3)O

InChI

InChI=1S/C28H24O4/c29-25-17-21-3-1-19-5-11-23(12-6-19)31-28-16-10-22(18-26(28)30)4-2-20-7-13-24(14-8-20)32-27(25)15-9-21/h5-18,29-30H,1-4H2

InChIKey

XBYUENLTLHTMGB-UHFFFAOYSA-N

Compound name

2,13-dioxapentacyclo[18.2.2.23,6.29,12.214,17]triaconta-1(22),3,5,9(28),10,12(27),14,16,20,23,25,29-dodecaene-4,15-diol

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]+	425.17473	189.2
[M+Na]+	447.15667	174.2
[M-H]-	423.16017	164.7
[M+NH4]+	442.20127	187.0
[M+K]+	463.13061	181.7
[M+H-H2O]+	407.16471	187.5
[M+HCOO]-	469.16565	174.4
[M+CH3COO]-	483.18130	180.7
[M+Na-2H]-	445.14212	190.0
[M]+	424.16690	179.8
[M]-	424.16800	179.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.17473

189.2

[M+Na]+

447.15667

174.2

[M-H]-

423.16017

164.7

[M+NH4]+

442.20127

187.0

[M+K]+

463.13061

181.7

[M+H-H2O]+

407.16471

187.5

[M+HCOO]-

469.16565

174.4

[M+CH3COO]-

483.18130

180.7

[M+Na-2H]-

445.14212

190.0

[M]+

424.16690

179.8

[M]-

424.16800

179.8

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

Chembl5291250

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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