PubChemLite - A-d-glucopyranoside, (1r,2r,3r,4r,5r)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl 2-[(cyclopropylcarbonyl)amino]-2-deoxy- (C17H29NO10)

Structural Information

Molecular Formula

SMILES

C1CC1C(=O)N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC3C[C@@H]([C@H]([C@H]([C@H]3O)O)O)CO)CO)O)O

InChI

InChI=1S/C17H29NO10/c19-4-7-3-8(12(22)15(25)11(7)21)27-17-10(18-16(26)6-1-2-6)14(24)13(23)9(5-20)28-17/h6-15,17,19-25H,1-5H2,(H,18,26)/t7-,8?,9-,10-,11-,12+,13-,14-,15-,17+/m1/s1

InChIKey

SDGZRMCAWLSAMP-ILZABBISSA-N

Compound name

N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-3-yl]cyclopropanecarboxamide

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]+	408.18642	180.6
[M+Na]+	430.16836	183.8
[M-H]-	406.17186	182.0
[M+NH4]+	425.21296	181.1
[M+K]+	446.14230	180.8
[M+H-H2O]+	390.17640	174.9
[M+HCOO]-	452.17734	186.1
[M+CH3COO]-	466.19299	218.4
[M+Na-2H]-	428.15381	176.4
[M]+	407.17859	179.0
[M]-	407.17969	179.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.18642

180.6

[M+Na]+

430.16836

183.8

[M-H]-

406.17186

182.0

[M+NH4]+

425.21296

181.1

[M+K]+

446.14230

180.8

[M+H-H2O]+

390.17640

174.9

[M+HCOO]-

452.17734

186.1

[M+CH3COO]-

466.19299

218.4

[M+Na-2H]-

428.15381

176.4

[M]+

407.17859

179.0

[M]-

407.17969

179.0

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

A-d-glucopyranoside, (1r,2r,3r,4r,5r)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl 2-[(cyclopropylcarbonyl)amino]-2-deoxy-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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