PubChemLite - 2-[(formyl-hydroxy-amino)-methyl]-heptanoic acid [1-(2-hydroxymethyl-pyrrolidine-1-carbonyl)-2-methyl-propyl]-amide (C19H35N3O5)

Structural Information

Molecular Formula

SMILES

CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO

InChI

InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1

InChIKey

XJLATMLVMSFZBN-VYDXJSESSA-N

Compound name

(2R)-N'-hydroxy-N-[(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-pentylbutanediamide

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]+	386.26494	198.3
[M+Na]+	408.24688	196.5
[M-H]-	384.25038	195.9
[M+NH4]+	403.29148	207.6
[M+K]+	424.22082	195.8
[M+H-H2O]+	368.25492	190.4
[M+HCOO]-	430.25586	210.8
[M+CH3COO]-	444.27151	222.5
[M+Na-2H]-	406.23233	189.8
[M]+	385.25711	196.2
[M]-	385.25821	196.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.26494

198.3

[M+Na]+

408.24688

196.5

[M-H]-

384.25038

195.9

[M+NH4]+

403.29148

207.6

[M+K]+

424.22082

195.8

[M+H-H2O]+

368.25492

190.4

[M+HCOO]-

430.25586

210.8

[M+CH3COO]-

444.27151

222.5

[M+Na-2H]-

406.23233

189.8

[M]+

385.25711

196.2

[M]-

385.25821

196.2

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

2-[(formyl-hydroxy-amino)-methyl]-heptanoic acid [1-(2-hydroxymethyl-pyrrolidine-1-carbonyl)-2-methyl-propyl]-amide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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