PubChemLite - 40785-97-5 (C27H30O9)

Structural Information

Molecular Formula

SMILES

CCCC1=C(C=CC(=C1O)C(=O)C)OCC(COC2=C(C3=C(C=C2)C(=O)C=C(O3)C(=O)O)CCC)O

InChI

InChI=1S/C27H30O9/c1-4-6-19-22(10-8-17(15(3)28)25(19)31)34-13-16(29)14-35-23-11-9-18-21(30)12-24(27(32)33)36-26(18)20(23)7-5-2/h8-12,16,29,31H,4-7,13-14H2,1-3H3,(H,32,33)

InChIKey

LMQBMWHHGVZWMR-UHFFFAOYSA-N

Compound name

7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromene-2-carboxylic acid

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]+	499.19628	217.8
[M+Na]+	521.17822	222.8
[M-H]-	497.18172	222.0
[M+NH4]+	516.22282	222.1
[M+K]+	537.15216	221.8
[M+H-H2O]+	481.18626	208.2
[M+HCOO]-	543.18720	230.6
[M+CH3COO]-	557.20285	241.0
[M+Na-2H]-	519.16367	214.2
[M]+	498.18845	226.8
[M]-	498.18955	226.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.19628

217.8

[M+Na]+

521.17822

222.8

[M-H]-

497.18172

222.0

[M+NH4]+

516.22282

222.1

[M+K]+

537.15216

221.8

[M+H-H2O]+

481.18626

208.2

[M+HCOO]-

543.18720

230.6

[M+CH3COO]-

557.20285

241.0

[M+Na-2H]-

519.16367

214.2

[M]+

498.18845

226.8

[M]-

498.18955

226.8

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

40785-97-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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