PubChemLite - Neu5gc (C11H19NO10)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H]([C@@H](OC1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O

InChI

InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11?/m0/s1

InChIKey

FDJKUWYYUZCUJX-PGIATKPXSA-N

Compound name

(4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-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]+	326.10818	167.6
[M+Na]+	348.09012	169.1
[M-H]-	324.09362	161.6
[M+NH4]+	343.13472	176.3
[M+K]+	364.06406	170.4
[M+H-H2O]+	308.09816	163.0
[M+HCOO]-	370.09910	174.8
[M+CH3COO]-	384.11475	196.8
[M+Na-2H]-	346.07557	165.5
[M]+	325.10035	163.3
[M]-	325.10145	163.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

326.10818

167.6

[M+Na]+

348.09012

169.1

[M-H]-

324.09362

161.6

[M+NH4]+

343.13472

176.3

[M+K]+

364.06406

170.4

[M+H-H2O]+

308.09816

163.0

[M+HCOO]-

370.09910

174.8

[M+CH3COO]-

384.11475

196.8

[M+Na-2H]-

346.07557

165.5

[M]+

325.10035

163.3

[M]-

325.10145

163.3

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

Neu5gc

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe