PubChemLite - Chembl4167746 (C23H22O13)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)OC(=O)C

InChI

InChI=1S/C23H22O13/c1-7-20(34-8(2)24)18(31)19(32)23(33-7)36-22-17(30)15-11(26)5-10(25)6-14(15)35-21(22)9-3-12(27)16(29)13(28)4-9/h3-7,18-20,23,25-29,31-32H,1-2H3/t7-,18-,19+,20-,23-/m0/s1

InChIKey

SYFGHPIRFKVZAG-ZPAKKGACSA-N

Compound name

[(2S,3R,4S,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-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]+	507.11333	214.1
[M+Na]+	529.09527	220.2
[M-H]-	505.09877	218.6
[M+NH4]+	524.13987	214.2
[M+K]+	545.06921	222.7
[M+H-H2O]+	489.10331	204.3
[M+HCOO]-	551.10425	220.0
[M+CH3COO]-	565.11990	238.3
[M+Na-2H]-	527.08072	240.5
[M]+	506.10550	218.9
[M]-	506.10660	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.11333

214.1

[M+Na]+

529.09527

220.2

[M-H]-

505.09877

218.6

[M+NH4]+

524.13987

214.2

[M+K]+

545.06921

222.7

[M+H-H2O]+

489.10331

204.3

[M+HCOO]-

551.10425

220.0

[M+CH3COO]-

565.11990

238.3

[M+Na-2H]-

527.08072

240.5

[M]+

506.10550

218.9

[M]-

506.10660

218.9

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

Chembl4167746

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe