PubChemLite - Chembl391213 (C28H16O8)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=C(C(=O)O2)C3C4C(=C5C=CC=CC5OC4=O)OC6=C3C(=O)OC7=CC=CC=C76)O

InChI

InChI=1S/C28H16O8/c29-23-13-7-1-4-10-16(13)33-26(30)20(23)19-21-24(14-8-2-5-11-17(14)34-27(21)31)36-25-15-9-3-6-12-18(15)35-28(32)22(19)25/h1-12,17,19,21,29H

InChIKey

YLBOFBHNQGLFGS-UHFFFAOYSA-N

Compound name

13-(4-hydroxy-2-oxochromen-3-yl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4,6,8,18,20-heptaene-11,15-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]+	481.09178	209.9
[M+Na]+	503.07372	221.0
[M-H]-	479.07722	222.8
[M+NH4]+	498.11832	215.4
[M+K]+	519.04766	221.3
[M+H-H2O]+	463.08176	196.6
[M+HCOO]-	525.08270	219.6
[M+CH3COO]-	539.09835	218.9
[M+Na-2H]-	501.05917	216.8
[M]+	480.08395	216.3
[M]-	480.08505	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.09178

209.9

[M+Na]+

503.07372

221.0

[M-H]-

479.07722

222.8

[M+NH4]+

498.11832

215.4

[M+K]+

519.04766

221.3

[M+H-H2O]+

463.08176

196.6

[M+HCOO]-

525.08270

219.6

[M+CH3COO]-

539.09835

218.9

[M+Na-2H]-

501.05917

216.8

[M]+

480.08395

216.3

[M]-

480.08505

216.3

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

Chembl391213

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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