PubChemLite - Glu-asn-leu (C15H26N4O7)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)O)N

InChI

InChI=1S/C15H26N4O7/c1-7(2)5-10(15(25)26)19-14(24)9(6-11(17)20)18-13(23)8(16)3-4-12(21)22/h7-10H,3-6,16H2,1-2H3,(H2,17,20)(H,18,23)(H,19,24)(H,21,22)(H,25,26)/t8-,9-,10-/m0/s1

InChIKey

ZOXBSICWUDAOHX-GUBZILKMSA-N

Compound name

(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic 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]+	375.18743	186.2
[M+Na]+	397.16937	199.8
[M-H]-	373.17287	198.3
[M+NH4]+	392.21397	192.0
[M+K]+	413.14331	191.0
[M+H-H2O]+	357.17741	180.7
[M+HCOO]-	419.17835	173.5
[M+CH3COO]-	433.19400	227.6
[M+Na-2H]-	395.15482	178.7
[M]+	374.17960	174.3
[M]-	374.18070	174.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.18743

186.2

[M+Na]+

397.16937

199.8

[M-H]-

373.17287

198.3

[M+NH4]+

392.21397

192.0

[M+K]+

413.14331

191.0

[M+H-H2O]+

357.17741

180.7

[M+HCOO]-

419.17835

173.5

[M+CH3COO]-

433.19400

227.6

[M+Na-2H]-

395.15482

178.7

[M]+

374.17960

174.3

[M]-

374.18070

174.3

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

Glu-asn-leu

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe