PubChemLite - 13475-19-9 (C28H14O8)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=C(C(=O)O2)C3C4=C(C5=CC=CC=C5OC4=O)OC6=C3C(=O)OC7=CC=CC=C76)O

InChI

InChI=1S/C28H14O8/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/h1-12,19,29H

InChIKey

PMUHMVLTTXRCBH-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(14),3(12),4,6,8,17,19,21-octaene-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]+	479.07616	210.9
[M+Na]+	501.05810	223.8
[M-H]-	477.06160	224.6
[M+NH4]+	496.10270	216.7
[M+K]+	517.03204	224.1
[M+H-H2O]+	461.06614	197.4
[M+HCOO]-	523.06708	223.1
[M+CH3COO]-	537.08273	220.7
[M+Na-2H]-	499.04355	219.3
[M]+	478.06833	219.8
[M]-	478.06943	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.07616

210.9

[M+Na]+

501.05810

223.8

[M-H]-

477.06160

224.6

[M+NH4]+

496.10270

216.7

[M+K]+

517.03204

224.1

[M+H-H2O]+

461.06614

197.4

[M+HCOO]-

523.06708

223.1

[M+CH3COO]-

537.08273

220.7

[M+Na-2H]-

499.04355

219.3

[M]+

478.06833

219.8

[M]-

478.06943

219.8

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

13475-19-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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