Ns00117846 (C22H20O10)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1C2=C(C(=O)C3=CC=CC=C3O2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C22H20O10/c1-29-12-8-4-3-7-11(12)18-19(14(23)10-6-2-5-9-13(10)30-18)31-22-17(26)15(24)16(25)20(32-22)21(27)28/h2-9,15-17,20,22,24-26H,1H3,(H,27,28)/t15-,16-,17+,20-,22?/m0/s1

InChIKey

ZFLCKQJYDYZRPD-XTLXVGOWSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(2-methoxyphenyl)-4-oxochromen-3-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]+	445.112926	199.2
[M+Na]+	467.094868	205.4
[M-H]-	443.098374	206.6
[M+NH4]+	462.139473	203.3
[M+K]+	483.068808	206.0
[M+H-H2O]+	427.102910	189.4
[M+HCOO]-	489.103851	210.1
[M+CH3COO]-	503.119501	226.1
[M+Na-2H]-	465.080316	199.6
[M]+	444.10510142	202.7
[M]-	444.10619858	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.112926

199.2

[M+Na]+

467.094868

205.4

[M-H]-

443.098374

206.6

[M+NH4]+

462.139473

203.3

[M+K]+

483.068808

206.0

[M+H-H2O]+

427.102910

189.4

[M+HCOO]-

489.103851

210.1

[M+CH3COO]-

503.119501

226.1

[M+Na-2H]-

465.080316

199.6

[M]+

444.10510142

202.7

[M]-

444.10619858

202.7

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

Ns00117846

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe