PubChemLite - 3-[[2-(4-hydroxy-3-methoxy-phenyl)acetyl]amino]propyl-[4-[3-[[2-(4-hydroxy-3-methoxy-phenyl)acetyl]amino]propylammonio]butyl]ammonium (C28H42N4O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)CC(=O)NCCCNCCCCNCCCNC(=O)CC2=CC(=C(C=C2)O)OC)O

InChI

InChI=1S/C28H42N4O6/c1-37-25-17-21(7-9-23(25)33)19-27(35)31-15-5-13-29-11-3-4-12-30-14-6-16-32-28(36)20-22-8-10-24(34)26(18-22)38-2/h7-10,17-18,29-30,33-34H,3-6,11-16,19-20H2,1-2H3,(H,31,35)(H,32,36)

InChIKey

XKQYVDZNXRMQNJ-UHFFFAOYSA-N

Compound name

2-(4-hydroxy-3-methoxyphenyl)-N-[3-[4-[3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]propylamino]butylamino]propyl]acetamide

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	228.4
[M+Na]+	553.29962	226.8
[M-H]-	529.30312	230.4
[M+NH4]+	548.34422	230.9
[M+K]+	569.27356	223.6
[M+H-H2O]+	513.30766	216.8
[M+HCOO]-	575.30860	248.3
[M+CH3COO]-	589.32425	256.5
[M+Na-2H]-	551.28507	225.9
[M]+	530.30985	232.7
[M]-	530.31095	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.31768

228.4

[M+Na]+

553.29962

226.8

[M-H]-

529.30312

230.4

[M+NH4]+

548.34422

230.9

[M+K]+

569.27356

223.6

[M+H-H2O]+

513.30766

216.8

[M+HCOO]-

575.30860

248.3

[M+CH3COO]-

589.32425

256.5

[M+Na-2H]-

551.28507

225.9

[M]+

530.30985

232.7

[M]-

530.31095

232.7

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

3-[[2-(4-hydroxy-3-methoxy-phenyl)acetyl]amino]propyl-[4-[3-[[2-(4-hydroxy-3-methoxy-phenyl)acetyl]amino]propylammonio]butyl]ammonium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe