CID 50914062

Delgocitinib

Structural Information

Molecular Formula
C16H18N6O
SMILES
C[C@H]1CN([C@]12CCN(C2)C3=NC=NC4=C3C=CN4)C(=O)CC#N
InChI
InChI=1S/C16H18N6O/c1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15/h3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20)/t11-,16-/m0/s1
InChIKey
LOWWYYZBZNSPDT-ZBEGNZNMSA-N
Compound name
3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

46
References

1057
Patents

310.1542 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.16148 165.8
[M+Na]+ 333.14342 174.4
[M-H]- 309.14692 165.8
[M+NH4]+ 328.18802 172.0
[M+K]+ 349.11736 170.9
[M+H-H2O]+ 293.15146 144.6
[M+HCOO]- 355.15240 175.6
[M+CH3COO]- 369.16805 173.1
[M+Na-2H]- 331.12887 165.8
[M]+ 310.15365 166.8
[M]- 310.15475 166.8
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