Pantothenic acid (C9H17NO5)

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

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]+	220.117946	149.6
[M+Na]+	242.099888	153.5
[M-H]-	218.103394	145.4
[M+NH4]+	237.144493	165.3
[M+K]+	258.073828	153.0
[M+H-H2O]+	202.107930	144.8
[M+HCOO]-	264.108871	165.9
[M+CH3COO]-	278.124521	184.3
[M+Na-2H]-	240.085336	150.9
[M]+	219.11012142	148.7
[M]-	219.11121858	148.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

220.117946

149.6

[M+Na]+

242.099888

153.5

[M-H]-

218.103394

145.4

[M+NH4]+

237.144493

165.3

[M+K]+

258.073828

153.0

[M+H-H2O]+

202.107930

144.8

[M+HCOO]-

264.108871

165.9

[M+CH3COO]-

278.124521

184.3

[M+Na-2H]-

240.085336

150.9

[M]+

219.11012142

148.7

[M]-

219.11121858

148.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Pantothenic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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