PubChemLite - Capromorelin (C28H35N5O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C(=O)N[C@H](COCC1=CC=CC=C1)C(=O)N2CCC3=NN(C(=O)[C@@]3(C2)CC4=CC=CC=C4)C)N

InChI

InChI=1S/C28H35N5O4/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,35)/t22-,28-/m1/s1

InChIKey

KVLLHLWBPNCVNR-SKCUWOTOSA-N

Compound name

N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-amino-2-methylpropanamide

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]+	506.27618	221.9
[M+Na]+	528.25812	223.0
[M-H]-	504.26162	226.8
[M+NH4]+	523.30272	227.0
[M+K]+	544.23206	219.1
[M+H-H2O]+	488.26616	210.8
[M+HCOO]-	550.26710	233.0
[M+CH3COO]-	564.28275	246.6
[M+Na-2H]-	526.24357	221.0
[M]+	505.26835	220.2
[M]-	505.26945	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.27618

221.9

[M+Na]+

528.25812

223.0

[M-H]-

504.26162

226.8

[M+NH4]+

523.30272

227.0

[M+K]+

544.23206

219.1

[M+H-H2O]+

488.26616

210.8

[M+HCOO]-

550.26710

233.0

[M+CH3COO]-

564.28275

246.6

[M+Na-2H]-

526.24357

221.0

[M]+

505.26835

220.2

[M]-

505.26945

220.2

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

Capromorelin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe