PubChemLite - Schembl4108212 (C22H22O9)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C3=C(C=C2)C(=O)C(=C(O3)C4=CC=CC=C4)O)OC)O)O)O

InChI

InChI=1S/C22H22O9/c1-10-14(23)16(25)18(27)22(29-10)30-13-9-8-12-15(24)17(26)19(11-6-4-3-5-7-11)31-20(12)21(13)28-2/h3-10,14,16,18,22-23,25-27H,1-2H3/t10-,14-,16+,18+,22-/m0/s1

InChIKey

YCDBRPYDIWNQMF-PMPNQGHTSA-N

Compound name

3-hydroxy-8-methoxy-2-phenyl-7-[(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]+	431.13365	199.6
[M+Na]+	453.11559	207.2
[M-H]-	429.11909	207.5
[M+NH4]+	448.16019	205.1
[M+K]+	469.08953	206.9
[M+H-H2O]+	413.12363	190.0
[M+HCOO]-	475.12457	211.2
[M+CH3COO]-	489.14022	224.4
[M+Na-2H]-	451.10104	200.0
[M]+	430.12582	203.4
[M]-	430.12692	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.13365

199.6

[M+Na]+

453.11559

207.2

[M-H]-

429.11909

207.5

[M+NH4]+

448.16019

205.1

[M+K]+

469.08953

206.9

[M+H-H2O]+

413.12363

190.0

[M+HCOO]-

475.12457

211.2

[M+CH3COO]-

489.14022

224.4

[M+Na-2H]-

451.10104

200.0

[M]+

430.12582

203.4

[M]-

430.12692

203.4

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

Schembl4108212

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe