Ns00117754 (C22H22O10)

Structural Information

Molecular Formula

SMILES

COC1C(OC2=CC=CC=C2C1=O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C22H22O10/c1-29-19-14(23)12-4-2-3-5-13(12)31-18(19)10-6-8-11(9-7-10)30-22-17(26)15(24)16(25)20(32-22)21(27)28/h2-9,15-20,22,24-26H,1H3,(H,27,28)/t15-,16-,17+,18?,19?,20-,22+/m0/s1

InChIKey

WDDSPDYCSXOPOD-DRAIGCMDSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(3-methoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]oxane-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]+	447.128576	199.9
[M+Na]+	469.110518	204.3
[M-H]-	445.114024	206.5
[M+NH4]+	464.155123	203.8
[M+K]+	485.084458	205.0
[M+H-H2O]+	429.118560	190.5
[M+HCOO]-	491.119501	208.0
[M+CH3COO]-	505.135151	226.9
[M+Na-2H]-	467.095966	198.8
[M]+	446.12075142	200.7
[M]-	446.12184858	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.128576

199.9

[M+Na]+

469.110518

204.3

[M-H]-

445.114024

206.5

[M+NH4]+

464.155123

203.8

[M+K]+

485.084458

205.0

[M+H-H2O]+

429.118560

190.5

[M+HCOO]-

491.119501

208.0

[M+CH3COO]-

505.135151

226.9

[M+Na-2H]-

467.095966

198.8

[M]+

446.12075142

200.7

[M]-

446.12184858

200.7

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

Ns00117754

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe