PubChemLite - 184533-13-9 (C25H24O14)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C)OC(=O)C

InChI

InChI=1S/C25H24O14/c1-8-21(36-9(2)26)24(37-10(3)27)20(34)25(35-8)39-23-19(33)17-13(29)6-12(28)7-16(17)38-22(23)11-4-14(30)18(32)15(31)5-11/h4-8,20-21,24-25,28-32,34H,1-3H3

InChIKey

HIVURPVQOPPNFN-UHFFFAOYSA-N

Compound name

[4-acetyloxy-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] 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]+	549.12388	226.6
[M+Na]+	571.10582	231.0
[M-H]-	547.10932	224.6
[M+NH4]+	566.15042	228.6
[M+K]+	587.07976	223.3
[M+H-H2O]+	531.11386	211.3
[M+HCOO]-	593.11480	230.7
[M+CH3COO]-	607.13045	248.1
[M+Na-2H]-	569.09127	248.8
[M]+	548.11605	239.7
[M]-	548.11715	239.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.12388

226.6

[M+Na]+

571.10582

231.0

[M-H]-

547.10932

224.6

[M+NH4]+

566.15042

228.6

[M+K]+

587.07976

223.3

[M+H-H2O]+

531.11386

211.3

[M+HCOO]-

593.11480

230.7

[M+CH3COO]-

607.13045

248.1

[M+Na-2H]-

569.09127

248.8

[M]+

548.11605

239.7

[M]-

548.11715

239.7

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

184533-13-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe