PubChemLite - Leucylnegamycin (C15H31N5O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C15H31N5O5/c1-9(2)4-12(17)15(25)18-7-11(21)5-10(16)6-13(22)19-20(3)8-14(23)24/h9-12,21H,4-8,16-17H2,1-3H3,(H,18,25)(H,19,22)(H,23,24)/t10-,11-,12+/m1/s1

InChIKey

BRLOZZKKEWGIEL-UTUOFQBUSA-N

Compound name

2-[[[(3R,5R)-3-amino-6-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-hydroxyhexanoyl]amino]-methylamino]acetic 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]+	362.23978	190.5
[M+Na]+	384.22172	188.1
[M-H]-	360.22522	187.1
[M+NH4]+	379.26632	199.2
[M+K]+	400.19566	190.7
[M+H-H2O]+	344.22976	181.9
[M+HCOO]-	406.23070	183.4
[M+CH3COO]-	420.24635	231.0
[M+Na-2H]-	382.20717	182.0
[M]+	361.23195	186.6
[M]-	361.23305	186.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

362.23978

190.5

[M+Na]+

384.22172

188.1

[M-H]-

360.22522

187.1

[M+NH4]+

379.26632

199.2

[M+K]+

400.19566

190.7

[M+H-H2O]+

344.22976

181.9

[M+HCOO]-

406.23070

183.4

[M+CH3COO]-

420.24635

231.0

[M+Na-2H]-

382.20717

182.0

[M]+

361.23195

186.6

[M]-

361.23305

186.6

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

Leucylnegamycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe