PubChemLite - N~6~-methyl-6-oxo-l-lysine - 2-[(3-mercaptobutanoyl)oxy]-3-methylbutanoic acid (C15H26N2O7S)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@@H](C(=O)O[C@H](C(C)C)C(=O)O)NC(=O)CCC[C@@H](C(=O)O)N)S

InChI

InChI=1S/C15H26N2O7S/c1-7(2)12(14(21)22)24-15(23)11(8(3)25)17-10(18)6-4-5-9(16)13(19)20/h7-9,11-12,25H,4-6,16H2,1-3H3,(H,17,18)(H,19,20)(H,21,22)/t8-,9+,11+,12-/m1/s1

InChIKey

SEWFXDOLNMAGTP-LLHIFLOGSA-N

Compound name

(2S)-2-amino-6-[[(2R,3R)-1-[(1R)-1-carboxy-2-methylpropoxy]-1-oxo-3-sulfanylbutan-2-yl]amino]-6-oxohexanoic 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]+	379.15334	189.2
[M+Na]+	401.13528	187.5
[M-H]-	377.13878	184.2
[M+NH4]+	396.17988	204.5
[M+K]+	417.10922	188.5
[M+H-H2O]+	361.14332	182.0
[M+HCOO]-	423.14426	186.8
[M+CH3COO]-	437.15991	220.7
[M+Na-2H]-	399.12073	178.6
[M]+	378.14551	190.6
[M]-	378.14661	190.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.15334

189.2

[M+Na]+

401.13528

187.5

[M-H]-

377.13878

184.2

[M+NH4]+

396.17988

204.5

[M+K]+

417.10922

188.5

[M+H-H2O]+

361.14332

182.0

[M+HCOO]-

423.14426

186.8

[M+CH3COO]-

437.15991

220.7

[M+Na-2H]-

399.12073

178.6

[M]+

378.14551

190.6

[M]-

378.14661

190.6

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

N~6~-methyl-6-oxo-l-lysine - 2-[(3-mercaptobutanoyl)oxy]-3-methylbutanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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