132752-65-9 (C16H16O10)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C16H16O10/c1-23-8-4-6-2-3-10(17)24-7(6)5-9(8)25-16-13(20)11(18)12(19)14(26-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1

InChIKey

UTTLUAQBFYOVMO-JHZZJYKESA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(6-methoxy-2-oxochromen-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]+	369.081616	176.3
[M+Na]+	391.063558	183.5
[M-H]-	367.067064	180.8
[M+NH4]+	386.108163	184.1
[M+K]+	407.037498	184.6
[M+H-H2O]+	351.071600	168.6
[M+HCOO]-	413.072541	188.3
[M+CH3COO]-	427.088191	210.2
[M+Na-2H]-	389.049006	178.4
[M]+	368.07379142	180.2
[M]-	368.07488858	180.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.081616

176.3

[M+Na]+

391.063558

183.5

[M-H]-

367.067064

180.8

[M+NH4]+

386.108163

184.1

[M+K]+

407.037498

184.6

[M+H-H2O]+

351.071600

168.6

[M+HCOO]-

413.072541

188.3

[M+CH3COO]-

427.088191

210.2

[M+Na-2H]-

389.049006

178.4

[M]+

368.07379142

180.2

[M]-

368.07488858

180.2

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

132752-65-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe