PubChemLite - Sudachiin b (C30H34O17)

Structural Information

Molecular Formula

SMILES

CC(CC(=O)OCC1C(C(C(C(O1)OC2=C(C=C(C=C2)C3=CC(=O)C4=C(C(=C(C(=C4O3)OC)O)OC)O)OC)O)O)O)(COC=O)O

InChI

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

InChIKey

PXSCZWOHLUQPMV-UHFFFAOYSA-N

Compound name

[6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-formyloxy-3-hydroxy-3-methylbutanoate

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	244.9
[M+Na]+	689.16882	249.2
[M-H]-	665.17232	242.9
[M+NH4]+	684.21342	246.5
[M+K]+	705.14276	240.1
[M+H-H2O]+	649.17686	234.9
[M+HCOO]-	711.17780	248.3
[M+CH3COO]-	725.19345	269.5
[M+Na-2H]-	687.15427	266.1
[M]+	666.17905	254.2
[M]-	666.18015	254.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

667.18688

244.9

[M+Na]+

689.16882

249.2

[M-H]-

665.17232

242.9

[M+NH4]+

684.21342

246.5

[M+K]+

705.14276

240.1

[M+H-H2O]+

649.17686

234.9

[M+HCOO]-

711.17780

248.3

[M+CH3COO]-

725.19345

269.5

[M+Na-2H]-

687.15427

266.1

[M]+

666.17905

254.2

[M]-

666.18015

254.2

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

Sudachiin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe