PubChemLite - Schembl14078634 (C34H36N4O7)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1)NC(=O)C2=CC(=NN2CC(=O)NC3CCCC[C@@H]3OCC4=CC=CC=C4)C(=O)O)OCC5=CC=CC=C5

InChI

InChI=1S/C34H36N4O7/c1-43-25-16-17-27(31(18-25)45-22-24-12-6-3-7-13-24)36-33(40)29-19-28(34(41)42)37-38(29)20-32(39)35-26-14-8-9-15-30(26)44-21-23-10-4-2-5-11-23/h2-7,10-13,16-19,26,30H,8-9,14-15,20-22H2,1H3,(H,35,39)(H,36,40)(H,41,42)/t26?,30-/m0/s1

InChIKey

RWTRESNLKJDHSN-WSXWNZDHSA-N

Compound name

5-[(4-methoxy-2-phenylmethoxyphenyl)carbamoyl]-1-[2-oxo-2-[[(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]+	613.26568	239.3
[M+Na]+	635.24762	237.1
[M-H]-	611.25112	249.5
[M+NH4]+	630.29222	236.5
[M+K]+	651.22156	234.0
[M+H-H2O]+	595.25566	225.2
[M+HCOO]-	657.25660	253.1
[M+CH3COO]-	671.27225	263.3
[M+Na-2H]-	633.23307	234.8
[M]+	612.25785	238.8
[M]-	612.25895	238.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.26568

239.3

[M+Na]+

635.24762

237.1

[M-H]-

611.25112

249.5

[M+NH4]+

630.29222

236.5

[M+K]+

651.22156

234.0

[M+H-H2O]+

595.25566

225.2

[M+HCOO]-

657.25660

253.1

[M+CH3COO]-

671.27225

263.3

[M+Na-2H]-

633.23307

234.8

[M]+

612.25785

238.8

[M]-

612.25895

238.8

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

Schembl14078634

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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