PubChemLite - Orotirelin (C16H19N7O5)

Structural Information

Molecular Formula

SMILES

C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)NC(=O)C3=CC(=O)NC(=O)N3)C(=O)N

InChI

InChI=1S/C16H19N7O5/c17-13(25)11-2-1-3-23(11)15(27)10(4-8-6-18-7-19-8)20-14(26)9-5-12(24)22-16(28)21-9/h5-7,10-11H,1-4H2,(H2,17,25)(H,18,19)(H,20,26)(H2,21,22,24,28)/t10-,11-/m0/s1

InChIKey

XZOCIZHAHWDUPU-QWRGUYRKSA-N

Compound name

N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2,4-dioxo-1H-pyrimidine-6-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]+	390.15206	184.3
[M+Na]+	412.13400	187.5
[M-H]-	388.13750	184.9
[M+NH4]+	407.17860	188.5
[M+K]+	428.10794	183.4
[M+H-H2O]+	372.14204	174.3
[M+HCOO]-	434.14298	196.5
[M+CH3COO]-	448.15863	215.5
[M+Na-2H]-	410.11945	180.2
[M]+	389.14423	177.6
[M]-	389.14533	177.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.15206

184.3

[M+Na]+

412.13400

187.5

[M-H]-

388.13750

184.9

[M+NH4]+

407.17860

188.5

[M+K]+

428.10794

183.4

[M+H-H2O]+

372.14204

174.3

[M+HCOO]-

434.14298

196.5

[M+CH3COO]-

448.15863

215.5

[M+Na-2H]-

410.11945

180.2

[M]+

389.14423

177.6

[M]-

389.14533

177.6

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

Orotirelin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe