Purifolin (C24H24O13)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3OC(=O)C)OC)O)C4=CC(=C(C=C4)O)O)O)O)O

InChI

InChI=1S/C24H24O13/c1-8-16(29)18(31)19(32)24(34-8)37-23-17(30)15-13(28)7-14(33-3)21(35-9(2)25)22(15)36-20(23)10-4-5-11(26)12(27)6-10/h4-8,16,18-19,24,26-29,31-32H,1-3H3/t8-,16-,18+,19+,24-/m0/s1

InChIKey

XCQNRWMPPLJRCM-PZSVWFBASA-N

Compound name

[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-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]+	521.128976	217.5
[M+Na]+	543.110918	223.6
[M-H]-	519.114424	223.2
[M+NH4]+	538.155523	217.7
[M+K]+	559.084858	226.6
[M+H-H2O]+	503.118960	207.5
[M+HCOO]-	565.119901	224.6
[M+CH3COO]-	579.135551	242.4
[M+Na-2H]-	541.096366	214.4
[M]+	520.12115142	224.3
[M]-	520.12224858	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.128976

217.5

[M+Na]+

543.110918

223.6

[M-H]-

519.114424

223.2

[M+NH4]+

538.155523

217.7

[M+K]+

559.084858

226.6

[M+H-H2O]+

503.118960

207.5

[M+HCOO]-

565.119901

224.6

[M+CH3COO]-

579.135551

242.4

[M+Na-2H]-

541.096366

214.4

[M]+

520.12115142

224.3

[M]-

520.12224858

224.3

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

Purifolin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe