Schembl14078632 (C32H38N4O6)

Structural Information

Molecular Formula

SMILES

C1CC[C@@H]([C@H](C1)NC(=O)C2=CC(=NN2CC(=O)N3CCC[C@@H]3COCC4=CC=CC=C4)C(=O)O)OCC5=CC=CC=C5

InChI

InChI=1S/C32H38N4O6/c37-30(35-17-9-14-25(35)22-41-20-23-10-3-1-4-11-23)19-36-28(18-27(34-36)32(39)40)31(38)33-26-15-7-8-16-29(26)42-21-24-12-5-2-6-13-24/h1-6,10-13,18,25-26,29H,7-9,14-17,19-22H2,(H,33,38)(H,39,40)/t25-,26+,29+/m1/s1

InChIKey

DIQVOAFJENOKJB-ALTZYDRJSA-N

Compound name

1-[2-oxo-2-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]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]+	575.286376	231.3
[M+Na]+	597.268318	228.4
[M-H]-	573.271824	240.3
[M+NH4]+	592.312923	231.0
[M+K]+	613.242258	224.6
[M+H-H2O]+	557.276360	218.5
[M+HCOO]-	619.277301	241.8
[M+CH3COO]-	633.292951	251.7
[M+Na-2H]-	595.253766	222.5
[M]+	574.27855142	228.0
[M]-	574.27964858	228.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.286376

231.3

[M+Na]+

597.268318

228.4

[M-H]-

573.271824

240.3

[M+NH4]+

592.312923

231.0

[M+K]+

613.242258

224.6

[M+H-H2O]+

557.276360

218.5

[M+HCOO]-

619.277301

241.8

[M+CH3COO]-

633.292951

251.7

[M+Na-2H]-

595.253766

222.5

[M]+

574.27855142

228.0

[M]-

574.27964858

228.0

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

Schembl14078632

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe