Sinapinic acid-o-glucuronide isomer (C17H20O11)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C17H20O11/c1-25-8-5-7(6-9(26-2)11(8)19)3-4-10(18)27-17-14(22)12(20)13(21)15(28-17)16(23)24/h3-6,12-15,17,19-22H,1-2H3,(H,23,24)/b4-3+/t12-,13-,14+,15-,17+/m0/s1

InChIKey

YAIVMBWMHPRYKU-VKAIBYOUSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]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]+	401.107836	183.8
[M+Na]+	423.089778	188.6
[M-H]-	399.093284	184.8
[M+NH4]+	418.134383	189.9
[M+K]+	439.063718	189.1
[M+H-H2O]+	383.097820	176.5
[M+HCOO]-	445.098761	194.7
[M+CH3COO]-	459.114411	214.1
[M+Na-2H]-	421.075226	180.5
[M]+	400.10001142	186.7
[M]-	400.10110858	186.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.107836

183.8

[M+Na]+

423.089778

188.6

[M-H]-

399.093284

184.8

[M+NH4]+

418.134383

189.9

[M+K]+

439.063718

189.1

[M+H-H2O]+

383.097820

176.5

[M+HCOO]-

445.098761

194.7

[M+CH3COO]-

459.114411

214.1

[M+Na-2H]-

421.075226

180.5

[M]+

400.10001142

186.7

[M]-

400.10110858

186.7

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

Sinapinic acid-o-glucuronide isomer

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe