CID 41635

Phosphopantothenic acid

Structural Information

Molecular Formula

C₉H₁₈NO₈P

SMILES

CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)O)O

InChI

InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/t7-/m0/s1

InChIKey

XHFVGHPGDLDEQO-ZETCQYMHSA-N

Compound name

3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 37
References: 329
Patents: 299.077 Da
Monoisotopic Mass: -2.2
XlogP (predicted)

Profile

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]+	300.084276	165.1
[M+Na]+	322.066218	167.9
[M-H]-	298.069724	158.3
[M+NH4]+	317.110823	165.3
[M+K]+	338.040158	168.6
[M+H-H2O]+	282.074260	158.1
[M+HCOO]-	344.075201	172.9
[M+CH3COO]-	358.090851	195.5
[M+Na-2H]-	320.051666	165.1
[M]+	299.07645142	166.7
[M]-	299.07754858	166.7

Literature stripe

literature stripe

Patent stripe

patents stripe