PubChemLite - 154639-29-9 (C27H28O14)

Structural Information

Molecular Formula

SMILES

CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O)O)O

InChI

InChI=1S/C27H28O14/c1-27(38,8-18(32)33)9-19(34)39-10-17-22(35)23(36)24(37)26(41-17)21-14(30)6-13(29)20-15(31)7-16(40-25(20)21)11-2-4-12(28)5-3-11/h2-7,17,22-24,26,28-30,35-38H,8-10H2,1H3,(H,32,33)

InChIKey

FUKCNWJCRSRWIJ-UHFFFAOYSA-N

Compound name

5-[[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic 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]+	577.15518	227.4
[M+Na]+	599.13712	231.8
[M-H]-	575.14062	225.4
[M+NH4]+	594.18172	229.3
[M+K]+	615.11106	224.9
[M+H-H2O]+	559.14516	216.0
[M+HCOO]-	621.14610	231.4
[M+CH3COO]-	635.16175	248.9
[M+Na-2H]-	597.12257	249.3
[M]+	576.14735	240.2
[M]-	576.14845	240.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.15518

227.4

[M+Na]+

599.13712

231.8

[M-H]-

575.14062

225.4

[M+NH4]+

594.18172

229.3

[M+K]+

615.11106

224.9

[M+H-H2O]+

559.14516

216.0

[M+HCOO]-

621.14610

231.4

[M+CH3COO]-

635.16175

248.9

[M+Na-2H]-

597.12257

249.3

[M]+

576.14735

240.2

[M]-

576.14845

240.2

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

154639-29-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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