CID 138624627

Lepzacitinib

Structural Information

Molecular Formula
C18H21N5O3
SMILES
CCOC(=O)C1=CN=C2C(=C1N[C@@H]3CCCN(C3)C(=O)CC#N)C=CN2
InChI
InChI=1S/C18H21N5O3/c1-2-26-18(25)14-10-21-17-13(6-8-20-17)16(14)22-12-4-3-9-23(11-12)15(24)5-7-19/h6,8,10,12H,2-5,9,11H2,1H3,(H2,20,21,22)/t12-/m1/s1
InChIKey
QQOPOYMFJLUSBI-GFCCVEGCSA-N
Compound name
ethyl 4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

355.16443 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.171706 182.9
[M+Na]+ 378.153648 189.7
[M-H]- 354.157154 182.8
[M+NH4]+ 373.198253 191.3
[M+K]+ 394.127588 183.4
[M+H-H2O]+ 338.161690 166.1
[M+HCOO]- 400.162631 194.6
[M+CH3COO]- 414.178281 221.8
[M+Na-2H]- 376.139096 182.7
[M]+ 355.16388142 176.0
[M]- 355.16497858 176.0
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

patents stripe