PubChemLite - Schembl13806913 (C33H42N4O4)

Structural Information

Molecular Formula

SMILES

CC1=NN(C(=C1)C(=O)N[C@H]2CCCC[C@@H]2OCC3=CC=CC=C3)CC(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5

InChI

InChI=1S/C33H42N4O4/c1-24-20-29(33(39)35-28-17-9-11-19-31(28)41-23-26-14-6-3-7-15-26)37(36-24)21-32(38)34-27-16-8-10-18-30(27)40-22-25-12-4-2-5-13-25/h2-7,12-15,20,27-28,30-31H,8-11,16-19,21-23H2,1H3,(H,34,38)(H,35,39)/t27-,28-,30-,31-/m0/s1

InChIKey

JPUMMXZIQNETFX-QMMMHVTISA-N

Compound name

5-methyl-2-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3-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]+	559.32788	232.9
[M+Na]+	581.30982	229.1
[M-H]-	557.31332	242.7
[M+NH4]+	576.35442	233.1
[M+K]+	597.28376	223.9
[M+H-H2O]+	541.31786	218.5
[M+HCOO]-	603.31880	244.8
[M+CH3COO]-	617.33445	255.3
[M+Na-2H]-	579.29527	226.8
[M]+	558.32005	226.5
[M]-	558.32115	226.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.32788

232.9

[M+Na]+

581.30982

229.1

[M-H]-

557.31332

242.7

[M+NH4]+

576.35442

233.1

[M+K]+

597.28376

223.9

[M+H-H2O]+

541.31786

218.5

[M+HCOO]-

603.31880

244.8

[M+CH3COO]-

617.33445

255.3

[M+Na-2H]-

579.29527

226.8

[M]+

558.32005

226.5

[M]-

558.32115

226.5

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

Schembl13806913

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe