CID 142434183

Jab-3312

Structural Information

Molecular Formula
C21H22ClN7S
SMILES
C1CN(CCC12CC3=C([C@H]2N)C=CC=N3)C4=CN=C(C=N4)SC5=C(C(=NC=C5)N)Cl
InChI
InChI=1S/C21H22ClN7S/c22-18-15(3-7-26-20(18)24)30-17-12-27-16(11-28-17)29-8-4-21(5-9-29)10-14-13(19(21)23)2-1-6-25-14/h1-3,6-7,11-12,19H,4-5,8-10,23H2,(H2,24,26)/t19-/m1/s1
InChIKey
GKGIGIUNYOFYHZ-LJQANCHMSA-N
Compound name
(5S)-1'-[5-(2-amino-3-chloropyridin-4-yl)sulfanylpyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

439.13458 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.14186 197.4
[M+Na]+ 462.12380 212.3
[M+NH4]+ 457.16840 206.4
[M+K]+ 478.09774 201.8
[M-H]- 438.12730 204.2
[M+Na-2H]- 460.10925 207.0
[M]+ 439.13403 202.3
[M]- 439.13513 202.3
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