PubChemLite - L-carnosine (C9H14N4O3)

Structural Information

Molecular Formula

C₉H₁₄N₄O₃

SMILES

C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN

InChI

InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1

InChIKey

CQOVPNPJLQNMDC-ZETCQYMHSA-N

Compound name

(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)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]+	227.11388	150.4
[M+Na]+	249.09582	154.5
[M-H]-	225.09932	148.0
[M+NH4]+	244.14042	164.6
[M+K]+	265.06976	152.5
[M+H-H2O]+	209.10386	142.3
[M+HCOO]-	271.10480	169.5
[M+CH3COO]-	285.12045	187.7
[M+Na-2H]-	247.08127	151.5
[M]+	226.10605	146.5
[M]-	226.10715	146.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

227.11388

150.4

[M+Na]+

249.09582

154.5

[M-H]-

225.09932

148.0

[M+NH4]+

244.14042

164.6

[M+K]+

265.06976

152.5

[M+H-H2O]+

209.10386

142.3

[M+HCOO]-

271.10480

169.5

[M+CH3COO]-

285.12045

187.7

[M+Na-2H]-

247.08127

151.5

[M]+

226.10605

146.5

[M]-

226.10715

146.5

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

L-carnosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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