Ns00117756 (C22H20O9)

Structural Information

Molecular Formula

SMILES

CC1=C(OC2=C(C1=O)C=CC(=C2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=CC=C4

InChI

InChI=1S/C22H20O9/c1-10-15(23)13-8-7-12(9-14(13)30-19(10)11-5-3-2-4-6-11)29-22-18(26)16(24)17(25)20(31-22)21(27)28/h2-9,16-18,20,22,24-26H,1H3,(H,27,28)/t16-,17-,18+,20-,22?/m0/s1

InChIKey

WFAROJVCARSBGP-ICNUUSJMSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3-methyl-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid

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]+	429.117996	197.4
[M+Na]+	451.099938	204.1
[M-H]-	427.103444	204.9
[M+NH4]+	446.144543	202.4
[M+K]+	467.073878	203.7
[M+H-H2O]+	411.107980	187.9
[M+HCOO]-	473.108921	208.2
[M+CH3COO]-	487.124571	223.5
[M+Na-2H]-	449.085386	197.4
[M]+	428.11017142	199.4
[M]-	428.11126858	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.117996

197.4

[M+Na]+

451.099938

204.1

[M-H]-

427.103444

204.9

[M+NH4]+

446.144543

202.4

[M+K]+

467.073878

203.7

[M+H-H2O]+

411.107980

187.9

[M+HCOO]-

473.108921

208.2

[M+CH3COO]-

487.124571

223.5

[M+Na-2H]-

449.085386

197.4

[M]+

428.11017142

199.4

[M]-

428.11126858

199.4

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

Ns00117756

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe