PubChemLite - Chembl3355085 (C33H67N7O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H67N7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-30(41)38-28(21-18-25-35)32(43)40-29(22-19-26-36)33(44)39-27(31(37)42)20-17-24-34/h27-29H,2-26,34-36H2,1H3,(H2,37,42)(H,38,41)(H,39,44)(H,40,43)

InChIKey

YCDJOKKMFWVXIS-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]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]+	626.53273	250.3
[M+Na]+	648.51467	265.5
[M-H]-	624.51817	257.3
[M+NH4]+	643.55927	249.8
[M+K]+	664.48861	259.8
[M+H-H2O]+	608.52271	245.3
[M+HCOO]-	670.52365	230.6
[M+CH3COO]-	684.53930	288.6
[M+Na-2H]-	646.50012	237.9
[M]+	625.52490	231.0
[M]-	625.52600	231.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

626.53273

250.3

[M+Na]+

648.51467

265.5

[M-H]-

624.51817

257.3

[M+NH4]+

643.55927

249.8

[M+K]+

664.48861

259.8

[M+H-H2O]+

608.52271

245.3

[M+HCOO]-

670.52365

230.6

[M+CH3COO]-

684.53930

288.6

[M+Na-2H]-

646.50012

237.9

[M]+

625.52490

231.0

[M]-

625.52600

231.0

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

Chembl3355085

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe