CID 24443

Pantothenamide

Structural Information

Molecular Formula
C9H18N2O4
SMILES
CC(C)(CO)C(C(=O)NCCC(=O)N)O
InChI
InChI=1S/C9H18N2O4/c1-9(2,5-12)7(14)8(15)11-4-3-6(10)13/h7,12,14H,3-5H2,1-2H3,(H2,10,13)(H,11,15)
InChIKey
AMMYIDAXRNSZSJ-UHFFFAOYSA-N
Compound name
N-(3-amino-3-oxopropyl)-2,4-dihydroxy-3,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

100
Patents

218.12666 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.133936 150.7
[M+Na]+ 241.115878 154.2
[M-H]- 217.119384 147.3
[M+NH4]+ 236.160483 166.5
[M+K]+ 257.089818 153.8
[M+H-H2O]+ 201.123920 145.4
[M+HCOO]- 263.124861 168.6
[M+CH3COO]- 277.140511 189.3
[M+Na-2H]- 239.101326 151.6
[M]+ 218.12611142 148.3
[M]- 218.12720858 148.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.