PubChemLite - Chembl107750 (C31H36N6O4)

Structural Information

Molecular Formula

SMILES

C=CCN(C1CCN(CC1)CCC(CN2C=C(N=C2)CC#N)C3=CC=CC=C3)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C31H36N6O4/c1-2-17-36(31(38)41-23-25-8-10-30(11-9-25)37(39)40)29-14-19-34(20-15-29)18-13-27(26-6-4-3-5-7-26)21-35-22-28(12-16-32)33-24-35/h2-11,22,24,27,29H,1,12-15,17-21,23H2

InChIKey

JYWFXOWFPAQUHZ-UHFFFAOYSA-N

Compound name

(4-nitrophenyl)methyl N-[1-[4-[4-(cyanomethyl)imidazol-1-yl]-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate

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]+	557.28708	236.7
[M+Na]+	579.26902	236.0
[M-H]-	555.27252	240.5
[M+NH4]+	574.31362	235.0
[M+K]+	595.24296	224.7
[M+H-H2O]+	539.27706	219.3
[M+HCOO]-	601.27800	247.0
[M+CH3COO]-	615.29365	254.2
[M+Na-2H]-	577.25447	232.8
[M]+	556.27925	227.6
[M]-	556.28035	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.28708

236.7

[M+Na]+

579.26902

236.0

[M-H]-

555.27252

240.5

[M+NH4]+

574.31362

235.0

[M+K]+

595.24296

224.7

[M+H-H2O]+

539.27706

219.3

[M+HCOO]-

601.27800

247.0

[M+CH3COO]-

615.29365

254.2

[M+Na-2H]-

577.25447

232.8

[M]+

556.27925

227.6

[M]-

556.28035

227.6

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

Chembl107750

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe