PubChemLite - Chembl3355088 (C38H77N9O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C38H77N9O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-34(48)44-31(22-18-27-40)36(50)46-33(24-20-29-42)38(52)47-32(23-19-28-41)37(51)45-30(35(43)49)21-17-26-39/h30-33H,2-29,39-42H2,1H3,(H2,43,49)(H,44,48)(H,45,51)(H,46,50)(H,47,52)

InChIKey

WCOQDGHXKRBHTH-UHFFFAOYSA-N

Compound name

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

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]+	740.61202	249.3
[M+Na]+	762.59396	266.1
[M-H]-	738.59746	261.6
[M+NH4]+	757.63856	250.1
[M+K]+	778.56790	261.4
[M+H-H2O]+	722.60200	243.6
[M+HCOO]-	784.60294	220.8
[M+CH3COO]-	798.61859	313.0
[M+Na-2H]-	760.57941	238.3
[M]+	739.60419	226.8
[M]-	739.60529	226.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

740.61202

249.3

[M+Na]+

762.59396

266.1

[M-H]-

738.59746

261.6

[M+NH4]+

757.63856

250.1

[M+K]+

778.56790

261.4

[M+H-H2O]+

722.60200

243.6

[M+HCOO]-

784.60294

220.8

[M+CH3COO]-

798.61859

313.0

[M+Na-2H]-

760.57941

238.3

[M]+

739.60419

226.8

[M]-

739.60529

226.8

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

Chembl3355088

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe