PubChemLite - Acacetin 7-[apiosyl(1->6)-glucoside] (C27H30O14)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O)O

InChI

InChI=1S/C27H30O14/c1-36-13-4-2-12(3-5-13)17-8-16(30)20-15(29)6-14(7-18(20)40-17)39-25-23(33)22(32)21(31)19(41-25)9-37-26-24(34)27(35,10-28)11-38-26/h2-8,19,21-26,28-29,31-35H,9-11H2,1H3

InChIKey

FSUVCZVLSOYPAU-UHFFFAOYSA-N

Compound name

7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one

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]+	579.17088	232.3
[M+Na]+	601.15282	236.7
[M-H]-	577.15632	229.3
[M+NH4]+	596.19742	234.1
[M+K]+	617.12676	235.0
[M+H-H2O]+	561.16086	223.3
[M+HCOO]-	623.16180	236.0
[M+CH3COO]-	637.17745	247.8
[M+Na-2H]-	599.13827	250.7
[M]+	578.16305	240.6
[M]-	578.16415	240.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.17088

232.3

[M+Na]+

601.15282

236.7

[M-H]-

577.15632

229.3

[M+NH4]+

596.19742

234.1

[M+K]+

617.12676

235.0

[M+H-H2O]+

561.16086

223.3

[M+HCOO]-

623.16180

236.0

[M+CH3COO]-

637.17745

247.8

[M+Na-2H]-

599.13827

250.7

[M]+

578.16305

240.6

[M]-

578.16415

240.6

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

Acacetin 7-[apiosyl(1->6)-glucoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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