PubChemLite - Chembl3355084 (C31H63N7O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)N

InChI

InChI=1S/C31H63N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-28(39)36-26(19-16-23-33)30(41)38-27(20-17-24-34)31(42)37-25(29(35)40)18-15-22-32/h25-27H,2-24,32-34H2,1H3,(H2,35,40)(H,36,39)(H,37,42)(H,38,41)

InChIKey

MEXUROBEIVTULY-UHFFFAOYSA-N

Compound name

N-[5-amino-1-[[5-amino-1-[(1,5-diamino-1-oxopentan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]hexadecanamide

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]+	598.50142	244.4
[M+Na]+	620.48336	260.0
[M-H]-	596.48686	252.1
[M+NH4]+	615.52796	244.0
[M+K]+	636.45730	253.5
[M+H-H2O]+	580.49140	239.6
[M+HCOO]-	642.49234	225.5
[M+CH3COO]-	656.50799	283.2
[M+Na-2H]-	618.46881	232.7
[M]+	597.49359	225.1
[M]-	597.49469	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.50142

244.4

[M+Na]+

620.48336

260.0

[M-H]-

596.48686

252.1

[M+NH4]+

615.52796

244.0

[M+K]+

636.45730

253.5

[M+H-H2O]+

580.49140

239.6

[M+HCOO]-

642.49234

225.5

[M+CH3COO]-

656.50799

283.2

[M+Na-2H]-

618.46881

232.7

[M]+

597.49359

225.1

[M]-

597.49469

225.1

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

Chembl3355084

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe