Ns00094433 (C14H17NO10)

Structural Information

Molecular Formula

SMILES

C(C1C(C(C(C(O1)O/C(=C(\CC(=O)O)/C=C/C(=O)O)/C#N)O)O)O)O

InChI

InChI=1S/C14H17NO10/c15-4-7(6(3-10(19)20)1-2-9(17)18)24-14-13(23)12(22)11(21)8(5-16)25-14/h1-2,8,11-14,16,21-23H,3,5H2,(H,17,18)(H,19,20)/b2-1+,7-6-

InChIKey

LABCALMTQNDOAI-RPRRTJJHSA-N

Compound name

(E,4E)-4-[cyano-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylidene]hex-2-enedioic 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]+	360.092516	176.1
[M+Na]+	382.074458	180.4
[M-H]-	358.077964	172.0
[M+NH4]+	377.119063	182.0
[M+K]+	398.048398	180.3
[M+H-H2O]+	342.082500	164.2
[M+HCOO]-	404.083441	181.6
[M+CH3COO]-	418.099091	212.8
[M+Na-2H]-	380.059906	171.1
[M]+	359.08469142	168.9
[M]-	359.08578858	168.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

360.092516

176.1

[M+Na]+

382.074458

180.4

[M-H]-

358.077964

172.0

[M+NH4]+

377.119063

182.0

[M+K]+

398.048398

180.3

[M+H-H2O]+

342.082500

164.2

[M+HCOO]-

404.083441

181.6

[M+CH3COO]-

418.099091

212.8

[M+Na-2H]-

380.059906

171.1

[M]+

359.08469142

168.9

[M]-

359.08578858

168.9

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

Ns00094433

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe