CID 508836

2-amino-5-cyano-n-[2-[[(3r)-1-[(3,5-dimethylisoxazol-4-yl)methyl]pyrrolidin-3-yl]amino]-2-oxo-ethyl]benzamide

Structural Information

Molecular Formula
C20H24N6O3
SMILES
CC1=C(C(=NO1)C)CN2CC[C@H](C2)NC(=O)CNC(=O)C3=C(C=CC(=C3)C#N)N
InChI
InChI=1S/C20H24N6O3/c1-12-17(13(2)29-25-12)11-26-6-5-15(10-26)24-19(27)9-23-20(28)16-7-14(8-21)3-4-18(16)22/h3-4,7,15H,5-6,9-11,22H2,1-2H3,(H,23,28)(H,24,27)/t15-/m1/s1
InChIKey
CCEDIHQSSPIFJZ-OAHLLOKOSA-N
Compound name
2-amino-5-cyano-N-[2-[[(3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.19098 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.19826 196.9
[M+Na]+ 419.18020 202.9
[M-H]- 395.18370 201.9
[M+NH4]+ 414.22480 204.5
[M+K]+ 435.15414 198.9
[M+H-H2O]+ 379.18824 180.0
[M+HCOO]- 441.18918 212.9
[M+CH3COO]- 455.20483 236.5
[M+Na-2H]- 417.16565 192.6
[M]+ 396.19043 190.5
[M]- 396.19153 190.5
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.