PubChemLite - 6''-o-malonylnaringin (C30H34O17)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)COC(=O)CC(=O)O)O)O)O)O)O

InChI

InChI=1S/C30H34O17/c1-11-23(37)25(39)27(41)29(43-11)47-28-26(40)24(38)19(10-42-21(36)9-20(34)35)46-30(28)44-14-6-15(32)22-16(33)8-17(45-18(22)7-14)12-2-4-13(31)5-3-12/h2-7,11,17,19,23-32,37-41H,8-10H2,1H3,(H,34,35)

InChIKey

YCOQCRMFNLZUCL-UHFFFAOYSA-N

Compound name

3-[[3,4-dihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methoxy]-3-oxopropanoic 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	248.1
[M+Na]+	689.16882	249.4
[M-H]-	665.17232	244.5
[M+NH4]+	684.21342	248.8
[M+K]+	705.14276	245.6
[M+H-H2O]+	649.17686	239.7
[M+HCOO]-	711.17780	250.5
[M+CH3COO]-	725.19345	254.3
[M+Na-2H]-	687.15427	271.8
[M]+	666.17905	257.0
[M]-	666.18015	257.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

667.18688

248.1

[M+Na]+

689.16882

249.4

[M-H]-

665.17232

244.5

[M+NH4]+

684.21342

248.8

[M+K]+

705.14276

245.6

[M+H-H2O]+

649.17686

239.7

[M+HCOO]-

711.17780

250.5

[M+CH3COO]-

725.19345

254.3

[M+Na-2H]-

687.15427

271.8

[M]+

666.17905

257.0

[M]-

666.18015

257.0

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

6''-o-malonylnaringin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe