PubChemLite - Glcnac-ins (C14H25NO11)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)CO)O)O

InChI

InChI=1S/C14H25NO11/c1-3(17)15-5-7(19)6(18)4(2-16)25-14(5)26-13-11(23)9(21)8(20)10(22)12(13)24/h4-14,16,18-24H,2H2,1H3,(H,15,17)/t4-,5-,6-,7-,8?,9-,10+,11-,12-,13?,14-/m1/s1

InChIKey

MRKTUVZZZRUSQR-URSAZOBZSA-N

Compound name

N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]acetamide

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]+	384.15004	183.8
[M+Na]+	406.13198	186.0
[M-H]-	382.13548	180.3
[M+NH4]+	401.17658	188.6
[M+K]+	422.10592	186.3
[M+H-H2O]+	366.14002	177.4
[M+HCOO]-	428.14096	188.1
[M+CH3COO]-	442.15661	212.0
[M+Na-2H]-	404.11743	178.1
[M]+	383.14221	178.5
[M]-	383.14331	178.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.15004

183.8

[M+Na]+

406.13198

186.0

[M-H]-

382.13548

180.3

[M+NH4]+

401.17658

188.6

[M+K]+

422.10592

186.3

[M+H-H2O]+

366.14002

177.4

[M+HCOO]-

428.14096

188.1

[M+CH3COO]-

442.15661

212.0

[M+Na-2H]-

404.11743

178.1

[M]+

383.14221

178.5

[M]-

383.14331

178.5

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

Glcnac-ins

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe