6''-(4-carboxy-3-hydroxy-3-methylbutanoyl)hyperin (C27H28O16)

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)O

InChI

InChI=1S/C27H28O16/c1-27(39,7-17(32)33)8-18(34)40-9-16-20(35)22(37)23(38)26(42-16)43-25-21(36)19-14(31)5-11(28)6-15(19)41-24(25)10-2-3-12(29)13(30)4-10/h2-6,16,20,22-23,26,28-31,35,37-39H,7-9H2,1H3,(H,32,33)

InChIKey

FMMBDZGNMFRGMV-UHFFFAOYSA-N

Compound name

5-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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]+	609.145036	230.7
[M+Na]+	631.126978	234.6
[M-H]-	607.130484	228.8
[M+NH4]+	626.171583	232.5
[M+K]+	647.100918	228.1
[M+H-H2O]+	591.135020	220.0
[M+HCOO]-	653.135961	234.5
[M+CH3COO]-	667.151611	238.7
[M+Na-2H]-	629.112426	252.7
[M]+	608.13721142	242.0
[M]-	608.13830858	242.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.145036

230.7

[M+Na]+

631.126978

234.6

[M-H]-

607.130484

228.8

[M+NH4]+

626.171583

232.5

[M+K]+

647.100918

228.1

[M+H-H2O]+

591.135020

220.0

[M+HCOO]-

653.135961

234.5

[M+CH3COO]-

667.151611

238.7

[M+Na-2H]-

629.112426

252.7

[M]+

608.13721142

242.0

[M]-

608.13830858

242.0

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

6''-(4-carboxy-3-hydroxy-3-methylbutanoyl)hyperin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe