CID 449535

2-propenyl-n-acetyl-neuramic acid

Structural Information

Molecular Formula
C14H23NO8
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.14236 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.