PubChemLite - 2,4-deoxy-4-guanidino-5-n-acetyl-neuraminic acid (C12H22N4O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C12H22N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h5-10,17,19-20H,2-3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,7+,8+,9+,10+/m0/s1

InChIKey

DAAUVSVERFXBSX-IHICSVBISA-N

Compound name

(2R,4S,5R,6R)-5-acetamido-4-(diaminomethylideneamino)-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]+	335.15611	176.6
[M+Na]+	357.13805	176.6
[M-H]-	333.14155	174.9
[M+NH4]+	352.18265	184.3
[M+K]+	373.11199	178.3
[M+H-H2O]+	317.14609	168.8
[M+HCOO]-	379.14703	189.9
[M+CH3COO]-	393.16268	216.7
[M+Na-2H]-	355.12350	171.3
[M]+	334.14828	169.1
[M]-	334.14938	169.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.15611

176.6

[M+Na]+

357.13805

176.6

[M-H]-

333.14155

174.9

[M+NH4]+

352.18265

184.3

[M+K]+

373.11199

178.3

[M+H-H2O]+

317.14609

168.8

[M+HCOO]-

379.14703

189.9

[M+CH3COO]-

393.16268

216.7

[M+Na-2H]-

355.12350

171.3

[M]+

334.14828

169.1

[M]-

334.14938

169.1

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

2,4-deoxy-4-guanidino-5-n-acetyl-neuraminic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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