PubChemLite - Samuraciclib (C22H30N6O)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C2N=C(C=C(N2N=C1)NCC3=CC=CC=C3)NC[C@H]4CCNC[C@@H]4O

InChI

InChI=1S/C22H30N6O/c1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29/h3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27)/t17-,19+/m1/s1

InChIKey

YCVGLKWJKIKVBI-MJGOQNOKSA-N

Compound name

(3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	395.25538	194.4
[M+Na]+	417.23732	198.5
[M-H]-	393.24082	196.9
[M+NH4]+	412.28192	200.6
[M+K]+	433.21126	190.7
[M+H-H2O]+	377.24536	182.7
[M+HCOO]-	439.24630	207.9
[M+CH3COO]-	453.26195	200.6
[M+Na-2H]-	415.22277	195.9
[M]+	394.24755	190.0
[M]-	394.24865	190.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.25538

194.4

[M+Na]+

417.23732

198.5

[M-H]-

393.24082

196.9

[M+NH4]+

412.28192

200.6

[M+K]+

433.21126

190.7

[M+H-H2O]+

377.24536

182.7

[M+HCOO]-

439.24630

207.9

[M+CH3COO]-

453.26195

200.6

[M+Na-2H]-

415.22277

195.9

[M]+

394.24755

190.0

[M]-

394.24865

190.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Samuraciclib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe