N-{[(2s,3s)-3-(ethoxycarbonyl)-2-oxiranyl]carbonyl}-l-threonyl-l-isoleucine (C16H26N2O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H26N2O8/c1-5-7(3)9(15(22)23)17-13(20)10(8(4)19)18-14(21)11-12(26-11)16(24)25-6-2/h7-12,19H,5-6H2,1-4H3,(H,17,20)(H,18,21)(H,22,23)/t7-,8+,9-,10-,11-,12-/m0/s1

InChIKey

QMPAEYUADYAXIX-XFVKVHEMSA-N

Compound name

(2S,3S)-2-[[(2S,3R)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-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]+	375.176176	180.9
[M+Na]+	397.158118	183.4
[M-H]-	373.161624	182.5
[M+NH4]+	392.202723	200.8
[M+K]+	413.132058	183.3
[M+H-H2O]+	357.166160	174.3
[M+HCOO]-	419.167101	192.2
[M+CH3COO]-	433.182751	223.2
[M+Na-2H]-	395.143566	175.4
[M]+	374.16835142	186.9
[M]-	374.16944858	186.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.176176

180.9

[M+Na]+

397.158118

183.4

[M-H]-

373.161624

182.5

[M+NH4]+

392.202723

200.8

[M+K]+

413.132058

183.3

[M+H-H2O]+

357.166160

174.3

[M+HCOO]-

419.167101

192.2

[M+CH3COO]-

433.182751

223.2

[M+Na-2H]-

395.143566

175.4

[M]+

374.16835142

186.9

[M]-

374.16944858

186.9

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)-2-oxiranyl]carbonyl}-l-threonyl-l-isoleucine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe