CID 152231544

Zemprocitinib

Structural Information

Molecular Formula
C16H19N5O2S
SMILES
CCCS(=O)(=O)NC12CC(C1)(C2)N3C=NC4=CN=C5C(=C43)C=CN5
InChI
InChI=1S/C16H19N5O2S/c1-2-5-24(22,23)20-15-7-16(8-15,9-15)21-10-19-12-6-18-14-11(13(12)21)3-4-17-14/h3-4,6,10,20H,2,5,7-9H2,1H3,(H,17,18)
InChIKey
WBKCMWRKRQABQF-UHFFFAOYSA-N
Compound name
N-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)-1-bicyclo[1.1.1]pentanyl]propane-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

345.12595 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.13323 188.7
[M+Na]+ 368.11517 192.5
[M-H]- 344.11867 190.3
[M+NH4]+ 363.15977 189.1
[M+K]+ 384.08911 196.2
[M+H-H2O]+ 328.12321 171.8
[M+HCOO]- 390.12415 194.7
[M+CH3COO]- 404.13980 193.9
[M+Na-2H]- 366.10062 192.8
[M]+ 345.12540 216.8
[M]- 345.12650 216.8
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.