PubChemLite - Alitame (parent) (C14H25N3O4S)

Structural Information

Molecular Formula

SMILES

C[C@H](C(=O)NC1C(SC1(C)C)(C)C)NC(=O)[C@H](CC(=O)O)N

InChI

InChI=1S/C14H25N3O4S/c1-7(16-11(21)8(15)6-9(18)19)10(20)17-12-13(2,3)22-14(12,4)5/h7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19)/t7-,8+/m1/s1

InChIKey

IVBOUFAWPCPFTQ-SFYZADRCSA-N

Compound name

(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic 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]+	332.16388	187.5
[M+Na]+	354.14582	186.2
[M-H]-	330.14932	187.0
[M+NH4]+	349.19042	195.7
[M+K]+	370.11976	189.0
[M+H-H2O]+	314.15386	176.1
[M+HCOO]-	376.15480	196.8
[M+CH3COO]-	390.17045	217.9
[M+Na-2H]-	352.13127	181.8
[M]+	331.15605	194.9
[M]-	331.15715	194.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

332.16388

187.5

[M+Na]+

354.14582

186.2

[M-H]-

330.14932

187.0

[M+NH4]+

349.19042

195.7

[M+K]+

370.11976

189.0

[M+H-H2O]+

314.15386

176.1

[M+HCOO]-

376.15480

196.8

[M+CH3COO]-

390.17045

217.9

[M+Na-2H]-

352.13127

181.8

[M]+

331.15605

194.9

[M]-

331.15715

194.9

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

Alitame (parent)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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