PubChemLite - Schembl14078397 (C33H39BrN4O6)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)COC2=C(C=C(C=C2)Br)NC(=O)C3=CC(=NN3CC(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)C(=O)O

InChI

InChI=1S/C33H39BrN4O6/c34-24-15-16-30(44-21-23-11-5-2-6-12-23)26(17-24)36-32(40)28-18-27(33(41)42)37-38(28)19-31(39)35-25-13-7-8-14-29(25)43-20-22-9-3-1-4-10-22/h1,3-4,9-10,15-18,23,25,29H,2,5-8,11-14,19-21H2,(H,35,39)(H,36,40)(H,41,42)/t25-,29-/m0/s1

InChIKey

YWNHSEUYUBUVDN-SVEHJYQDSA-N

Compound name

5-[[5-bromo-2-(cyclohexylmethoxy)phenyl]carbamoyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid

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]+	667.21258	244.4
[M+Na]+	689.19452	242.1
[M-H]-	665.19802	254.9
[M+NH4]+	684.23912	243.9
[M+K]+	705.16846	232.0
[M+H-H2O]+	649.20256	237.7
[M+HCOO]-	711.20350	252.3
[M+CH3COO]-	725.21915	263.8
[M+Na-2H]-	687.17997	238.1
[M]+	666.20475	256.6
[M]-	666.20585	256.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

667.21258

244.4

[M+Na]+

689.19452

242.1

[M-H]-

665.19802

254.9

[M+NH4]+

684.23912

243.9

[M+K]+

705.16846

232.0

[M+H-H2O]+

649.20256

237.7

[M+HCOO]-

711.20350

252.3

[M+CH3COO]-

725.21915

263.8

[M+Na-2H]-

687.17997

238.1

[M]+

666.20475

256.6

[M]-

666.20585

256.6

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

Schembl14078397

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe