PubChemLite - Schembl14078635 (C33H35N5O6)

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)NC4=C(C=CC=N4)OC5=CC=CC=C5

InChI

InChI=1S/C33H35N5O6/c1-2-42-33(41)26-20-27(32(40)35-25-16-9-10-17-28(25)43-22-23-12-5-3-6-13-23)38(37-26)21-30(39)36-31-29(18-11-19-34-31)44-24-14-7-4-8-15-24/h3-8,11-15,18-20,25,28H,2,9-10,16-17,21-22H2,1H3,(H,35,40)(H,34,36,39)/t25-,28-/m0/s1

InChIKey

BYNARUIFPFKFKN-LSYYVWMOSA-N

Compound name

ethyl 1-[2-oxo-2-[(3-phenoxypyridin-2-yl)amino]ethyl]-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]+	598.26598	236.2
[M+Na]+	620.24792	234.4
[M-H]-	596.25142	246.3
[M+NH4]+	615.29252	233.3
[M+K]+	636.22186	230.5
[M+H-H2O]+	580.25596	221.1
[M+HCOO]-	642.25690	250.4
[M+CH3COO]-	656.27255	260.6
[M+Na-2H]-	618.23337	233.1
[M]+	597.25815	235.6
[M]-	597.25925	235.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.26598

236.2

[M+Na]+

620.24792

234.4

[M-H]-

596.25142

246.3

[M+NH4]+

615.29252

233.3

[M+K]+

636.22186

230.5

[M+H-H2O]+

580.25596

221.1

[M+HCOO]-

642.25690

250.4

[M+CH3COO]-

656.27255

260.6

[M+Na-2H]-

618.23337

233.1

[M]+

597.25815

235.6

[M]-

597.25925

235.6

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

Schembl14078635

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe