PubChemLite - 2-propenyl-n-acetyl-neuramic acid (C14H23NO8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H23NO8/c1-3-4-14(13(21)22)5-8(18)10(15-7(2)17)12(23-14)11(20)9(19)6-16/h3,8-12,16,18-20H,1,4-6H2,2H3,(H,15,17)(H,21,22)/t8-,9+,10+,11+,12+,14+/m0/s1

InChIKey

IUGVDRFIVSPVGO-KXEMTNKZSA-N

Compound name

(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-prop-2-enyl-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]+	334.14964	174.7
[M+Na]+	356.13158	176.7
[M-H]-	332.13508	171.2
[M+NH4]+	351.17618	184.8
[M+K]+	372.10552	176.7
[M+H-H2O]+	316.13962	170.1
[M+HCOO]-	378.14056	183.8
[M+CH3COO]-	392.15621	203.3
[M+Na-2H]-	354.11703	171.7
[M]+	333.14181	171.4
[M]-	333.14291	171.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

334.14964

174.7

[M+Na]+

356.13158

176.7

[M-H]-

332.13508

171.2

[M+NH4]+

351.17618

184.8

[M+K]+

372.10552

176.7

[M+H-H2O]+

316.13962

170.1

[M+HCOO]-

378.14056

183.8

[M+CH3COO]-

392.15621

203.3

[M+Na-2H]-

354.11703

171.7

[M]+

333.14181

171.4

[M]-

333.14291

171.4

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

2-propenyl-n-acetyl-neuramic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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