PubChemLite - Kukoamine a (C28H42N4O6)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1CCC(=O)NCCCNCCCCNCCCNC(=O)CCC2=CC(=C(C=C2)O)O)O)O

InChI

InChI=1S/C28H42N4O6/c33-23-9-5-21(19-25(23)35)7-11-27(37)31-17-3-15-29-13-1-2-14-30-16-4-18-32-28(38)12-8-22-6-10-24(34)26(36)20-22/h5-6,9-10,19-20,29-30,33-36H,1-4,7-8,11-18H2,(H,31,37)(H,32,38)

InChIKey

IOLDDENZPBFBHV-UHFFFAOYSA-N

Compound name

3-(3,4-dihydroxyphenyl)-N-[3-[4-[3-[3-(3,4-dihydroxyphenyl)propanoylamino]propylamino]butylamino]propyl]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	226.5
[M+Na]+	553.29962	224.0
[M-H]-	529.30312	225.8
[M+NH4]+	548.34422	227.6
[M+K]+	569.27356	219.5
[M+H-H2O]+	513.30766	215.4
[M+HCOO]-	575.30860	243.4
[M+CH3COO]-	589.32425	252.8
[M+Na-2H]-	551.28507	223.3
[M]+	530.30985	227.2
[M]-	530.31095	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.31768

226.5

[M+Na]+

553.29962

224.0

[M-H]-

529.30312

225.8

[M+NH4]+

548.34422

227.6

[M+K]+

569.27356

219.5

[M+H-H2O]+

513.30766

215.4

[M+HCOO]-

575.30860

243.4

[M+CH3COO]-

589.32425

252.8

[M+Na-2H]-

551.28507

223.3

[M]+

530.30985

227.2

[M]-

530.31095

227.2

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

Kukoamine a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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