PubChemLite - N-[1-[[1-[4-benzyloxy-2-[(3-chloro-1-ethyl-2-oxo-propyl)carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]pyrazine-2-carboxamide (C32H43ClN6O6)

Structural Information

Molecular Formula

SMILES

CCC(C(=O)CCl)NC(=O)C1CC(CN1C(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C2=NC=CN=C2)OCC3=CC=CC=C3

InChI

InChI=1S/C32H43ClN6O6/c1-6-23(26(40)15-33)36-30(42)25-14-22(45-18-21-10-8-7-9-11-21)17-39(25)32(44)28(20(4)5)38-31(43)27(19(2)3)37-29(41)24-16-34-12-13-35-24/h7-13,16,19-20,22-23,25,27-28H,6,14-15,17-18H2,1-5H3,(H,36,42)(H,37,41)(H,38,43)

InChIKey

ASWVNWSWBNERFU-UHFFFAOYSA-N

Compound name

N-[1-[[1-[2-[(1-chloro-2-oxopentan-3-yl)carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrazine-2-carboxamide

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]+	643.30058	245.3
[M+Na]+	665.28252	240.4
[M-H]-	641.28602	249.8
[M+NH4]+	660.32712	242.4
[M+K]+	681.25646	239.9
[M+H-H2O]+	625.29056	235.0
[M+HCOO]-	687.29150	250.7
[M+CH3COO]-	701.30715	274.6
[M+Na-2H]-	663.26797	235.1
[M]+	642.29275	248.1
[M]-	642.29385	248.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

643.30058

245.3

[M+Na]+

665.28252

240.4

[M-H]-

641.28602

249.8

[M+NH4]+

660.32712

242.4

[M+K]+

681.25646

239.9

[M+H-H2O]+

625.29056

235.0

[M+HCOO]-

687.29150

250.7

[M+CH3COO]-

701.30715

274.6

[M+Na-2H]-

663.26797

235.1

[M]+

642.29275

248.1

[M]-

642.29385

248.1

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

N-[1-[[1-[4-benzyloxy-2-[(3-chloro-1-ethyl-2-oxo-propyl)carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]pyrazine-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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