PubChemLite - 6''-acetylapiin (C28H30O15)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)OC5C(C(CO5)(CO)O)O)O)O

InChI

InChI=1S/C28H30O15/c1-12(30)38-9-20-22(34)23(35)24(43-27-25(36)28(37,10-29)11-39-27)26(42-20)40-15-6-16(32)21-17(33)8-18(41-19(21)7-15)13-2-4-14(31)5-3-13/h2-8,20,22-27,29,31-32,34-37H,9-11H2,1H3

InChIKey

IJUKPRHUCJJFTO-UHFFFAOYSA-N

Compound name

[5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate

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]+	607.16573	235.8
[M+Na]+	629.14767	239.7
[M-H]-	605.15117	233.8
[M+NH4]+	624.19227	237.7
[M+K]+	645.12161	237.7
[M+H-H2O]+	589.15571	226.6
[M+HCOO]-	651.15665	239.6
[M+CH3COO]-	665.17230	243.6
[M+Na-2H]-	627.13312	254.8
[M]+	606.15790	245.6
[M]-	606.15900	245.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.16573

235.8

[M+Na]+

629.14767

239.7

[M-H]-

605.15117

233.8

[M+NH4]+

624.19227

237.7

[M+K]+

645.12161

237.7

[M+H-H2O]+

589.15571

226.6

[M+HCOO]-

651.15665

239.6

[M+CH3COO]-

665.17230

243.6

[M+Na-2H]-

627.13312

254.8

[M]+

606.15790

245.6

[M]-

606.15900

245.6

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

6''-acetylapiin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe