CID 137630045

W8kv1jy0op

Structural Information

Molecular Formula
C21H24N8
SMILES
CC1=CC=C(C=C1)C2=C(C=NN2C)C3=NN(C4=C3C(=NC=N4)N5CC[C@@H](C5)N)C
InChI
InChI=1S/C21H24N8/c1-13-4-6-14(7-5-13)19-16(10-25-27(19)2)18-17-20(28(3)26-18)23-12-24-21(17)29-9-8-15(22)11-29/h4-7,10,12,15H,8-9,11,22H2,1-3H3/t15-/m0/s1
InChIKey
RXDAAEYRXNNICB-HNNXBMFYSA-N
Compound name
(3S)-1-[1-methyl-3-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.2124 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.21968 195.0
[M+Na]+ 411.20162 206.1
[M-H]- 387.20512 202.4
[M+NH4]+ 406.24622 203.3
[M+K]+ 427.17556 198.3
[M+H-H2O]+ 371.20966 183.1
[M+HCOO]- 433.21060 211.2
[M+CH3COO]- 447.22625 204.0
[M+Na-2H]- 409.18707 190.3
[M]+ 388.21185 196.3
[M]- 388.21295 196.3
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.