6-o-sinapoyl-d-glucono-1,5-lactone (C17H20O10)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(=O)O2)O)O)O

InChI

InChI=1S/C17H20O10/c1-24-9-5-8(6-10(25-2)13(9)19)3-4-12(18)26-7-11-14(20)15(21)16(22)17(23)27-11/h3-6,11,14-16,19-22H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-/m1/s1

InChIKey

PYUYAAQFJLICNF-MXWIPWLSSA-N

Compound name

[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxooxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

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]+	385.112926	181.7
[M+Na]+	407.094868	187.6
[M-H]-	383.098374	184.1
[M+NH4]+	402.139473	189.5
[M+K]+	423.068808	187.3
[M+H-H2O]+	367.102910	174.3
[M+HCOO]-	429.103851	195.0
[M+CH3COO]-	443.119501	212.2
[M+Na-2H]-	405.080316	179.7
[M]+	384.10510142	185.5
[M]-	384.10619858	185.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.112926

181.7

[M+Na]+

407.094868

187.6

[M-H]-

383.098374

184.1

[M+NH4]+

402.139473

189.5

[M+K]+

423.068808

187.3

[M+H-H2O]+

367.102910

174.3

[M+HCOO]-

429.103851

195.0

[M+CH3COO]-

443.119501

212.2

[M+Na-2H]-

405.080316

179.7

[M]+

384.10510142

185.5

[M]-

384.10619858

185.5

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

6-o-sinapoyl-d-glucono-1,5-lactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe