CID 60164925

Olorinab

Structural Information

Molecular Formula
C18H23N5O3
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

compound 2d structure
2
Annotation Hits

3
References

158
Patents

357.18008 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.18736 185.0
[M+Na]+ 380.16930 196.8
[M+NH4]+ 375.21390 191.0
[M+K]+ 396.14324 199.7
[M-H]- 356.17280 192.5
[M+Na-2H]- 378.15475 188.9
[M]+ 357.17953 189.6
[M]- 357.18063 189.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe