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

33
Patents

355.16443 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.17171 186.6
[M+Na]+ 378.15365 195.6
[M+NH4]+ 373.19825 187.8
[M+K]+ 394.12759 189.0
[M-H]- 354.15715 179.8
[M+Na-2H]- 376.13910 186.8
[M]+ 355.16388 184.6
[M]- 355.16498 184.6
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

patents stripe