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
9
Annotation Hits

3921
References

150478
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 149.3
[M+Na]+ 242.09989 153.6
[M+NH4]+ 237.14449 152.4
[M+K]+ 258.07383 153.6
[M-H]- 218.10339 143.8
[M+Na-2H]- 240.08534 147.7
[M]+ 219.11012 147.5
[M]- 219.11122 147.5
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

patents stripe