PubChemLite - Leu-leu-glu (C17H31N3O6)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)N

InChI

InChI=1S/C17H31N3O6/c1-9(2)7-11(18)15(23)20-13(8-10(3)4)16(24)19-12(17(25)26)5-6-14(21)22/h9-13H,5-8,18H2,1-4H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/t11-,12-,13-/m0/s1

InChIKey

QNBVTHNJGCOVFA-AVGNSLFASA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanedioic 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]+	374.22856	193.7
[M+Na]+	396.21050	206.7
[M-H]-	372.21400	202.9
[M+NH4]+	391.25510	200.9
[M+K]+	412.18444	193.5
[M+H-H2O]+	356.21854	186.4
[M+HCOO]-	418.21948	182.5
[M+CH3COO]-	432.23513	226.4
[M+Na-2H]-	394.19595	183.2
[M]+	373.22073	185.4
[M]-	373.22183	185.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.22856

193.7

[M+Na]+

396.21050

206.7

[M-H]-

372.21400

202.9

[M+NH4]+

391.25510

200.9

[M+K]+

412.18444

193.5

[M+H-H2O]+

356.21854

186.4

[M+HCOO]-

418.21948

182.5

[M+CH3COO]-

432.23513

226.4

[M+Na-2H]-

394.19595

183.2

[M]+

373.22073

185.4

[M]-

373.22183

185.4

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

Leu-leu-glu

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe