PubChemLite - 2-[2-[3-[acetyl(hydroxy)amino]propylamino]-2-oxoethyl]-4-[3-[[(e)-dec-2-enoyl]-hydroxyamino]propylamino]-2-hydroxy-4-oxobutanoic acid (C24H42N4O9)

Structural Information

Molecular Formula

SMILES

CCCCCCC/C=C/C(=O)N(CCCNC(=O)CC(CC(=O)NCCCN(C(=O)C)O)(C(=O)O)O)O

InChI

InChI=1S/C24H42N4O9/c1-3-4-5-6-7-8-9-12-22(32)28(37)16-11-14-26-21(31)18-24(35,23(33)34)17-20(30)25-13-10-15-27(36)19(2)29/h9,12,35-37H,3-8,10-11,13-18H2,1-2H3,(H,25,30)(H,26,31)(H,33,34)/b12-9+

InChIKey

WRSKPFYPBJAAEG-FMIVXFBMSA-N

Compound name

2-[2-[3-[acetyl(hydroxy)amino]propylamino]-2-oxoethyl]-4-[3-[[(E)-dec-2-enoyl]-hydroxyamino]propylamino]-2-hydroxy-4-oxobutanoic acid

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]+	531.30245	225.4
[M+Na]+	553.28439	236.5
[M-H]-	529.28789	237.3
[M+NH4]+	548.32899	233.3
[M+K]+	569.25833	231.1
[M+H-H2O]+	513.29243	222.8
[M+HCOO]-	575.29337	216.8
[M+CH3COO]-	589.30902	253.8
[M+Na-2H]-	551.26984	215.7
[M]+	530.29462	216.9
[M]-	530.29572	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.30245

225.4

[M+Na]+

553.28439

236.5

[M-H]-

529.28789

237.3

[M+NH4]+

548.32899

233.3

[M+K]+

569.25833

231.1

[M+H-H2O]+

513.29243

222.8

[M+HCOO]-

575.29337

216.8

[M+CH3COO]-

589.30902

253.8

[M+Na-2H]-

551.26984

215.7

[M]+

530.29462

216.9

[M]-

530.29572

216.9

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

2-[2-[3-[acetyl(hydroxy)amino]propylamino]-2-oxoethyl]-4-[3-[[(e)-dec-2-enoyl]-hydroxyamino]propylamino]-2-hydroxy-4-oxobutanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe