CID 25061501

1004990-28-6

Structural Information

Molecular Formula
C20H22F2N6O
SMILES
CCC1=CNC2=C1C(=NC=N2)N3CC[C@@](C3)(CNC(=O)C4=C(C=C(C=C4)F)F)N
InChI
InChI=1S/C20H22F2N6O/c1-2-12-8-24-17-16(12)18(27-11-26-17)28-6-5-20(23,10-28)9-25-19(29)14-4-3-13(21)7-15(14)22/h3-4,7-8,11H,2,5-6,9-10,23H2,1H3,(H,25,29)(H,24,26,27)/t20-/m0/s1
InChIKey
MOZRQQTUYAYCQT-FQEVSTJZSA-N
Compound name
N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2,4-difluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

603
Patents

400.1823 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.18958 188.5
[M+Na]+ 423.17152 197.6
[M+NH4]+ 418.21612 193.6
[M+K]+ 439.14546 194.2
[M-H]- 399.17502 188.9
[M+Na-2H]- 421.15697 194.0
[M]+ 400.18175 189.5
[M]- 400.18285 189.5
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

patents stripe