Chembl3735520 (C23H24O11)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C(=CC3=C2C(=O)C=C(O3)C4=CC(=C(C=C4)O)OC)O)OC)O)O)O

InChI

InChI=1S/C23H24O11/c1-9-18(27)19(28)20(29)23(32-9)34-22-17-12(25)7-14(10-4-5-11(24)15(6-10)30-2)33-16(17)8-13(26)21(22)31-3/h4-9,18-20,23-24,26-29H,1-3H3/t9-,18-,19+,20+,23-/m0/s1

InChIKey

WUKBFIRBKFQFOI-YZVSBERFSA-N

Compound name

7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-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]+	477.139146	210.0
[M+Na]+	499.121088	217.3
[M-H]-	475.124594	216.9
[M+NH4]+	494.165693	212.9
[M+K]+	515.095028	218.5
[M+H-H2O]+	459.129130	200.0
[M+HCOO]-	521.130071	219.6
[M+CH3COO]-	535.145721	233.9
[M+Na-2H]-	497.106536	208.7
[M]+	476.13132142	216.1
[M]-	476.13241858	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.139146

210.0

[M+Na]+

499.121088

217.3

[M-H]-

475.124594

216.9

[M+NH4]+

494.165693

212.9

[M+K]+

515.095028

218.5

[M+H-H2O]+

459.129130

200.0

[M+HCOO]-

521.130071

219.6

[M+CH3COO]-

535.145721

233.9

[M+Na-2H]-

497.106536

208.7

[M]+

476.13132142

216.1

[M]-

476.13241858

216.1

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

Chembl3735520

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe