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

3989
References

116145
Patents

219.11067 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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.