CID 54592163

Refchem:919135

Structural Information

Molecular Formula
C17H21N5O
SMILES
C[C@@H]1CCC(CC1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N
InChI
InChI=1S/C17H21N5O/c1-11-3-4-12(15(23)5-7-18)9-14(11)22(2)17-13-6-8-19-16(13)20-10-21-17/h6,8,10-12,14H,3-5,9H2,1-2H3,(H,19,20,21)/t11-,12?,14?/m1/s1
InChIKey
DPFSOTYRUFYURL-LKSINWNRSA-N
Compound name
3-[(4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1994
References

0
Patents

311.17462 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.18190 173.7
[M+Na]+ 334.16384 181.3
[M-H]- 310.16734 174.7
[M+NH4]+ 329.20844 184.5
[M+K]+ 350.13778 174.9
[M+H-H2O]+ 294.17188 156.8
[M+HCOO]- 356.17282 186.4
[M+CH3COO]- 370.18847 181.2
[M+Na-2H]- 332.14929 174.1
[M]+ 311.17407 166.4
[M]- 311.17517 166.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.