CID 71086762

Milpecitinib

Structural Information

Molecular Formula
C20H20N4O2S
SMILES
CC(=O)NC1=CC=CC(=C1)C2=NC(=CS2)C3=CNC(=C3)C(=O)N4CCCC4
InChI
InChI=1S/C20H20N4O2S/c1-13(25)22-16-6-4-5-14(9-16)19-23-18(12-27-19)15-10-17(21-11-15)20(26)24-7-2-3-8-24/h4-6,9-12,21H,2-3,7-8H2,1H3,(H,22,25)
InChIKey
ABZCXQGJBVWZBD-UHFFFAOYSA-N
Compound name
N-[3-[4-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-1,3-thiazol-2-yl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

380.1307 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.13798 188.8
[M+Na]+ 403.11992 196.1
[M-H]- 379.12342 198.8
[M+NH4]+ 398.16452 201.5
[M+K]+ 419.09386 191.1
[M+H-H2O]+ 363.12796 180.8
[M+HCOO]- 425.12890 205.0
[M+CH3COO]- 439.14455 198.7
[M+Na-2H]- 401.10537 182.9
[M]+ 380.13015 189.6
[M]- 380.13125 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.