PubChemLite - Menisdaurin (C14H19NO7)

Structural Information

Molecular Formula

SMILES

C1[C@@H](C=CC(=CC#N)[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O

InChI

InChI=1S/C14H19NO7/c15-4-3-7-1-2-8(17)5-9(7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-3,8-14,16-20H,5-6H2/t8-,9-,10-,11-,12+,13-,14-/m1/s1

InChIKey

UTHVFIKQCUKKQW-IORQEQIJSA-N

Compound name

2-[(4S,6R)-4-hydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-ylidene]acetonitrile

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]+	314.12343	168.2
[M+Na]+	336.10537	175.3
[M-H]-	312.10887	168.5
[M+NH4]+	331.14997	177.4
[M+K]+	352.07931	172.1
[M+H-H2O]+	296.11341	156.2
[M+HCOO]-	358.11435	176.3
[M+CH3COO]-	372.13000	206.2
[M+Na-2H]-	334.09082	167.0
[M]+	313.11560	159.1
[M]-	313.11670	159.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

314.12343

168.2

[M+Na]+

336.10537

175.3

[M-H]-

312.10887

168.5

[M+NH4]+

331.14997

177.4

[M+K]+

352.07931

172.1

[M+H-H2O]+

296.11341

156.2

[M+HCOO]-

358.11435

176.3

[M+CH3COO]-

372.13000

206.2

[M+Na-2H]-

334.09082

167.0

[M]+

313.11560

159.1

[M]-

313.11670

159.1

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

Menisdaurin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe