PubChemLite - Schembl14078423 (C33H34N8O4)

Structural Information

Molecular Formula

SMILES

C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C3=NNN=N3)C(=O)NC4=CC=CC=C4OCC5=CC=CC=C5)OCC6=CC=CC=C6

InChI

InChI=1S/C33H34N8O4/c42-31(34-25-15-7-9-17-29(25)44-21-23-11-3-1-4-12-23)20-41-28(19-27(38-41)32-36-39-40-37-32)33(43)35-26-16-8-10-18-30(26)45-22-24-13-5-2-6-14-24/h1-6,8,10-14,16,18-19,25,29H,7,9,15,17,20-22H2,(H,34,42)(H,35,43)(H,36,37,39,40)/t25-,29-/m0/s1

InChIKey

NLYWMIVXGVBCNR-SVEHJYQDSA-N

Compound name

2-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-(2-phenylmethoxyphenyl)-5-(2H-tetrazol-5-yl)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]+	607.27758	226.8
[M+Na]+	629.25952	226.7
[M-H]-	605.26302	236.7
[M+NH4]+	624.30412	220.9
[M+K]+	645.23346	219.5
[M+H-H2O]+	589.26756	211.2
[M+HCOO]-	651.26850	239.3
[M+CH3COO]-	665.28415	229.5
[M+Na-2H]-	627.24497	225.2
[M]+	606.26975	224.4
[M]-	606.27085	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.27758

226.8

[M+Na]+

629.25952

226.7

[M-H]-

605.26302

236.7

[M+NH4]+

624.30412

220.9

[M+K]+

645.23346

219.5

[M+H-H2O]+

589.26756

211.2

[M+HCOO]-

651.26850

239.3

[M+CH3COO]-

665.28415

229.5

[M+Na-2H]-

627.24497

225.2

[M]+

606.26975

224.4

[M]-

606.27085

224.4

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

Schembl14078423

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe