PubChemLite - Ep-7041 (C19H26N4O4)

Structural Information

Molecular Formula

SMILES

C[C@H](C1CCCCC1)NC(=O)N2[C@@H]([C@H](C2=O)CC3=CC(=NC=C3)N)C(=O)O

InChI

InChI=1S/C19H26N4O4/c1-11(13-5-3-2-4-6-13)22-19(27)23-16(18(25)26)14(17(23)24)9-12-7-8-21-15(20)10-12/h7-8,10-11,13-14,16H,2-6,9H2,1H3,(H2,20,21)(H,22,27)(H,25,26)/t11-,14-,16+/m1/s1

InChIKey

NYPSZHLKEMYZKK-XFJVYGCCSA-N

Compound name

(2S,3R)-3-[(2-aminopyridin-4-yl)methyl]-1-[[(1R)-1-cyclohexylethyl]carbamoyl]-4-oxoazetidine-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]+	375.20268	195.1
[M+Na]+	397.18462	194.8
[M-H]-	373.18812	198.4
[M+NH4]+	392.22922	195.4
[M+K]+	413.15856	195.4
[M+H-H2O]+	357.19266	178.3
[M+HCOO]-	419.19360	206.6
[M+CH3COO]-	433.20925	223.9
[M+Na-2H]-	395.17007	189.8
[M]+	374.19485	196.9
[M]-	374.19595	196.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.20268

195.1

[M+Na]+

397.18462

194.8

[M-H]-

373.18812

198.4

[M+NH4]+

392.22922

195.4

[M+K]+

413.15856

195.4

[M+H-H2O]+

357.19266

178.3

[M+HCOO]-

419.19360

206.6

[M+CH3COO]-

433.20925

223.9

[M+Na-2H]-

395.17007

189.8

[M]+

374.19485

196.9

[M]-

374.19595

196.9

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

Ep-7041

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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