PubChemLite - Schembl14078633 (C35H45N5O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=NN(C(=C1)C(=O)N[C@H]2CCCC[C@@H]2OCC3=CC=CC=C3)CC(=O)NC4CCCC[C@@H]4NCC5=CC=CC=C5

InChI

InChI=1S/C35H45N5O5/c1-2-44-35(43)30-21-31(34(42)38-29-19-11-12-20-32(29)45-24-26-15-7-4-8-16-26)40(39-30)23-33(41)37-28-18-10-9-17-27(28)36-22-25-13-5-3-6-14-25/h3-8,13-16,21,27-29,32,36H,2,9-12,17-20,22-24H2,1H3,(H,37,41)(H,38,42)/t27-,28?,29-,32-/m0/s1

InChIKey

JGOGRBQLWMNGRW-UCYFDZONSA-N

Compound name

ethyl 1-[2-[[(2S)-2-(benzylamino)cyclohexyl]amino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylate

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]+	616.34932	241.3
[M+Na]+	638.33126	235.4
[M-H]-	614.33476	250.8
[M+NH4]+	633.37586	238.7
[M+K]+	654.30520	231.4
[M+H-H2O]+	598.33930	226.9
[M+HCOO]-	660.34024	253.0
[M+CH3COO]-	674.35589	268.2
[M+Na-2H]-	636.31671	235.2
[M]+	615.34149	235.1
[M]-	615.34259	235.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

616.34932

241.3

[M+Na]+

638.33126

235.4

[M-H]-

614.33476

250.8

[M+NH4]+

633.37586

238.7

[M+K]+

654.30520

231.4

[M+H-H2O]+

598.33930

226.9

[M+HCOO]-

660.34024

253.0

[M+CH3COO]-

674.35589

268.2

[M+Na-2H]-

636.31671

235.2

[M]+

615.34149

235.1

[M]-

615.34259

235.1

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

Schembl14078633

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe