Ns00117383 (C17H18O10)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C2C=CC(=O)OC2=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C17H18O10/c1-2-24-9-6-8-7(3-4-11(18)25-8)5-10(9)26-17-14(21)12(19)13(20)15(27-17)16(22)23/h3-6,12-15,17,19-21H,2H2,1H3,(H,22,23)/t12-,13-,14+,15-,17+/m0/s1

InChIKey

HAURMTSHBOQRNH-KSXIZUIISA-N

Compound name

(2S,3S,4S,5R,6S)-6-(7-ethoxy-2-oxochromen-6-yl)oxy-3,4,5-trihydroxyoxane-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]+	383.097276	180.8
[M+Na]+	405.079218	187.6
[M-H]-	381.082724	185.1
[M+NH4]+	400.123823	188.1
[M+K]+	421.053158	188.6
[M+H-H2O]+	365.087260	173.0
[M+HCOO]-	427.088201	192.5
[M+CH3COO]-	441.103851	213.1
[M+Na-2H]-	403.064666	182.5
[M]+	382.08945142	185.0
[M]-	382.09054858	185.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.097276

180.8

[M+Na]+

405.079218

187.6

[M-H]-

381.082724

185.1

[M+NH4]+

400.123823

188.1

[M+K]+

421.053158

188.6

[M+H-H2O]+

365.087260

173.0

[M+HCOO]-

427.088201

192.5

[M+CH3COO]-

441.103851

213.1

[M+Na-2H]-

403.064666

182.5

[M]+

382.08945142

185.0

[M]-

382.09054858

185.0

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

Ns00117383

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe