PubChemLite - N-{[(2s,3s)-3-(ethoxycarbonyl)oxiran-2-yl]carbonyl}-l-isoleucyl-l-alanine (C15H24N2O7)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@@H]1[C@H](O1)C(=O)OCC

InChI

InChI=1S/C15H24N2O7/c1-5-7(3)9(12(18)16-8(4)14(20)21)17-13(19)10-11(24-10)15(22)23-6-2/h7-11H,5-6H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t7-,8-,9-,10-,11-/m0/s1

InChIKey

FCCIQOJEDMDETP-QHZLYTNSSA-N

Compound name

(2S)-2-[[(2S,3S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-3-methylpentanoyl]amino]propanoic 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]+	345.16564	176.4
[M+Na]+	367.14758	180.1
[M-H]-	343.15108	179.5
[M+NH4]+	362.19218	182.3
[M+K]+	383.12152	179.8
[M+H-H2O]+	327.15562	169.6
[M+HCOO]-	389.15656	192.8
[M+CH3COO]-	403.17221	219.2
[M+Na-2H]-	365.13303	172.6
[M]+	344.15781	182.9
[M]-	344.15891	182.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.16564

176.4

[M+Na]+

367.14758

180.1

[M-H]-

343.15108

179.5

[M+NH4]+

362.19218

182.3

[M+K]+

383.12152

179.8

[M+H-H2O]+

327.15562

169.6

[M+HCOO]-

389.15656

192.8

[M+CH3COO]-

403.17221

219.2

[M+Na-2H]-

365.13303

172.6

[M]+

344.15781

182.9

[M]-

344.15891

182.9

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

N-{[(2s,3s)-3-(ethoxycarbonyl)oxiran-2-yl]carbonyl}-l-isoleucyl-l-alanine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe