PubChemLite - 6''-o-(3-hydroxy-3-methylglutaroyl)astragalin (C27H28O15)

Structural Information

Molecular Formula

SMILES

CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O)O

InChI

InChI=1S/C27H28O15/c1-27(38,8-17(31)32)9-18(33)39-10-16-20(34)22(36)23(37)26(41-16)42-25-21(35)19-14(30)6-13(29)7-15(19)40-24(25)11-2-4-12(28)5-3-11/h2-7,16,20,22-23,26,28-30,34,36-38H,8-10H2,1H3,(H,31,32)

InChIKey

ZALWWUJLKFBCQF-UHFFFAOYSA-N

Compound name

5-[[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-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]+	593.15008	229.7
[M+Na]+	615.13202	233.7
[M-H]-	591.13552	227.6
[M+NH4]+	610.17662	231.4
[M+K]+	631.10596	226.9
[M+H-H2O]+	575.14006	218.4
[M+HCOO]-	637.14100	233.5
[M+CH3COO]-	651.15665	251.6
[M+Na-2H]-	613.11747	251.3
[M]+	592.14225	241.5
[M]-	592.14335	241.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.15008

229.7

[M+Na]+

615.13202

233.7

[M-H]-

591.13552

227.6

[M+NH4]+

610.17662

231.4

[M+K]+

631.10596

226.9

[M+H-H2O]+

575.14006

218.4

[M+HCOO]-

637.14100

233.5

[M+CH3COO]-

651.15665

251.6

[M+Na-2H]-

613.11747

251.3

[M]+

592.14225

241.5

[M]-

592.14335

241.5

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

6''-o-(3-hydroxy-3-methylglutaroyl)astragalin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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