Olorinab (C18H23N5O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)[C@@H](CO)NC(=O)C1=NN(C2=C1C[C@H]3[C@@H]2C3)C4=NC=C[N+](=C4)[O-]

InChI

InChI=1S/C18H23N5O3/c1-18(2,3)13(9-24)20-17(25)15-12-7-10-6-11(10)16(12)23(21-15)14-8-22(26)5-4-19-14/h4-5,8,10-11,13,24H,6-7,9H2,1-3H3,(H,20,25)/t10-,11-,13+/m0/s1

InChIKey

ACSQLTBPYZSGBA-GMXVVIOVSA-N

Compound name

(2S,4S)-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-9-(4-oxidopyrazin-4-ium-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-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]+	358.187356	187.2
[M+Na]+	380.169298	195.4
[M-H]-	356.172804	189.4
[M+NH4]+	375.213903	193.9
[M+K]+	396.143238	183.9
[M+H-H2O]+	340.177340	184.8
[M+HCOO]-	402.178281	200.5
[M+CH3COO]-	416.193931	208.0
[M+Na-2H]-	378.154746	190.7
[M]+	357.17953142	188.4
[M]-	357.18062858	188.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

358.187356

187.2

[M+Na]+

380.169298

195.4

[M-H]-

356.172804

189.4

[M+NH4]+

375.213903

193.9

[M+K]+

396.143238

183.9

[M+H-H2O]+

340.177340

184.8

[M+HCOO]-

402.178281

200.5

[M+CH3COO]-

416.193931

208.0

[M+Na-2H]-

378.154746

190.7

[M]+

357.17953142

188.4

[M]-

357.18062858

188.4

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

Olorinab

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe