CID 6613

Pantothenic acid

Structural Information

Molecular Formula

C₉H₁₇NO₅

SMILES

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

InChI

InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1

InChIKey

GHOKWGTUZJEAQD-ZETCQYMHSA-N

Compound name

3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 3982
References: 124343
Patents: 219.11067 Da
Monoisotopic Mass: -1.1
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]+	220.11795	149.6
[M+Na]+	242.09989	153.5
[M-H]-	218.10339	145.4
[M+NH4]+	237.14449	165.3
[M+K]+	258.07383	153.0
[M+H-H2O]+	202.10793	144.8
[M+HCOO]-	264.10887	165.9
[M+CH3COO]-	278.12452	184.3
[M+Na-2H]-	240.08534	150.9
[M]+	219.11012	148.7
[M]-	219.11122	148.7

Literature stripe

literature stripe

Patent stripe

patents stripe