PubChemLite - 7-(4-carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside (C30H34O17)

Structural Information

Molecular Formula

SMILES

CC(CC(=O)O)(CC(=O)OC1=C(C(=C2C(=O)C=C(OC2=C1OC)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O)OC)O

InChI

InChI=1S/C30H34O17/c1-30(40,9-18(33)34)10-19(35)47-28-26(42-3)22(37)20-13(32)8-15(44-25(20)27(28)43-4)12-5-6-14(16(7-12)41-2)45-29-24(39)23(38)21(36)17(11-31)46-29/h5-8,17,21,23-24,29,31,36-40H,9-11H2,1-4H3,(H,33,34)

InChIKey

FPEYXBLVSDJZDD-UHFFFAOYSA-N

Compound name

3-hydroxy-5-[5-hydroxy-6,8-dimethoxy-2-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxochromen-7-yl]oxy-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]+	667.18688	243.7
[M+Na]+	689.16882	247.8
[M-H]-	665.17232	242.4
[M+NH4]+	684.21342	245.5
[M+K]+	705.14276	239.1
[M+H-H2O]+	649.17686	233.4
[M+HCOO]-	711.17780	247.3
[M+CH3COO]-	725.19345	269.4
[M+Na-2H]-	687.15427	265.9
[M]+	666.17905	255.1
[M]-	666.18015	255.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

667.18688

243.7

[M+Na]+

689.16882

247.8

[M-H]-

665.17232

242.4

[M+NH4]+

684.21342

245.5

[M+K]+

705.14276

239.1

[M+H-H2O]+

649.17686

233.4

[M+HCOO]-

711.17780

247.3

[M+CH3COO]-

725.19345

269.4

[M+Na-2H]-

687.15427

265.9

[M]+

666.17905

255.1

[M]-

666.18015

255.1

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

7-(4-carboxy-3-hydroxy-3-methylbutanoyl)sudachitin 4'-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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