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 182.9
[M+Na]+ 378.15365 189.7
[M-H]- 354.15715 182.8
[M+NH4]+ 373.19825 191.3
[M+K]+ 394.12759 183.4
[M+H-H2O]+ 338.16169 166.1
[M+HCOO]- 400.16263 194.6
[M+CH3COO]- 414.17828 221.8
[M+Na-2H]- 376.13910 182.7
[M]+ 355.16388 176.0
[M]- 355.16498 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