PubChemLite - [propylamino-3-hydroxy-butan-1,4-dionyl]-isoleucyl-proline (C18H31N3O6)

Structural Information

Molecular Formula

SMILES

CCCNC(=O)[C@H](CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)O)O

InChI

InChI=1S/C18H31N3O6/c1-4-8-19-16(24)13(22)10-14(23)20-15(11(3)5-2)17(25)21-9-6-7-12(21)18(26)27/h11-13,15,22H,4-10H2,1-3H3,(H,19,24)(H,20,23)(H,26,27)/t11-,12-,13-,15-/m0/s1

InChIKey

UDNIFTKCMDIXFC-ABHRYQDASA-N

Compound name

(2S)-1-[(2S,3S)-2-[[(3S)-3-hydroxy-4-oxo-4-(propylamino)butanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic 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]+	386.22856	194.3
[M+Na]+	408.21050	192.8
[M-H]-	384.21400	192.2
[M+NH4]+	403.25510	203.4
[M+K]+	424.18444	193.1
[M+H-H2O]+	368.21854	186.8
[M+HCOO]-	430.21948	206.6
[M+CH3COO]-	444.23513	222.1
[M+Na-2H]-	406.19595	185.5
[M]+	385.22073	192.0
[M]-	385.22183	192.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.22856

194.3

[M+Na]+

408.21050

192.8

[M-H]-

384.21400

192.2

[M+NH4]+

403.25510

203.4

[M+K]+

424.18444

193.1

[M+H-H2O]+

368.21854

186.8

[M+HCOO]-

430.21948

206.6

[M+CH3COO]-

444.23513

222.1

[M+Na-2H]-

406.19595

185.5

[M]+

385.22073

192.0

[M]-

385.22183

192.0

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

[propylamino-3-hydroxy-butan-1,4-dionyl]-isoleucyl-proline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe