PubChemLite - Kukoamine b (C28H42N4O6)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1CCC(=O)NCCCNCCCCN(CCCN)C(=O)CCC2=CC(=C(C=C2)O)O)O)O

InChI

InChI=1S/C28H42N4O6/c29-13-3-18-32(28(38)12-8-22-6-10-24(34)26(36)20-22)17-2-1-14-30-15-4-16-31-27(37)11-7-21-5-9-23(33)25(35)19-21/h5-6,9-10,19-20,30,33-36H,1-4,7-8,11-18,29H2,(H,31,37)

InChIKey

IWRAOCFRRTWUDF-UHFFFAOYSA-N

Compound name

N-[3-[4-[3-aminopropyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butylamino]propyl]-3-(3,4-dihydroxyphenyl)propanamide

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]+	531.31768	229.1
[M+Na]+	553.29962	226.8
[M-H]-	529.30312	229.4
[M+NH4]+	548.34422	230.7
[M+K]+	569.27356	223.5
[M+H-H2O]+	513.30766	218.1
[M+HCOO]-	575.30860	245.9
[M+CH3COO]-	589.32425	255.3
[M+Na-2H]-	551.28507	224.0
[M]+	530.30985	230.1
[M]-	530.31095	230.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.31768

229.1

[M+Na]+

553.29962

226.8

[M-H]-

529.30312

229.4

[M+NH4]+

548.34422

230.7

[M+K]+

569.27356

223.5

[M+H-H2O]+

513.30766

218.1

[M+HCOO]-

575.30860

245.9

[M+CH3COO]-

589.32425

255.3

[M+Na-2H]-

551.28507

224.0

[M]+

530.30985

230.1

[M]-

530.31095

230.1

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

Kukoamine b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe