CID 171359370

Chembl5314524

Structural Information

Molecular Formula
C18H21N5O3
SMILES
CCOC(=O)C1=CN=C2C(=C1N[C@@H]3CCCN(C3)CC(=O)C#N)C=CN2
InChI
InChI=1S/C18H21N5O3/c1-2-26-18(25)15-9-21-17-14(5-6-20-17)16(15)22-12-4-3-7-23(10-12)11-13(24)8-19/h5-6,9,12H,2-4,7,10-11H2,1H3,(H2,20,21,22)/t12-/m1/s1
InChIKey
PGNWVGJKLCGSBL-GFCCVEGCSA-N
Compound name
ethyl 4-[[(3R)-1-(2-cyano-2-oxoethyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

355.16443 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.17171 182.5
[M+Na]+ 378.15365 189.2
[M-H]- 354.15715 182.3
[M+NH4]+ 373.19825 190.8
[M+K]+ 394.12759 182.9
[M+H-H2O]+ 338.16169 165.6
[M+HCOO]- 400.16263 194.1
[M+CH3COO]- 414.17828 222.3
[M+Na-2H]- 376.13910 182.3
[M]+ 355.16388 175.6
[M]- 355.16498 175.6
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.