W8kv1jy0op (C21H24N8)

Structural Information

Molecular Formula

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[5,4-d]pyrimidin-4-yl]pyrrolidin-3-amine

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]+	389.219676	195.0
[M+Na]+	411.201618	206.1
[M-H]-	387.205124	202.4
[M+NH4]+	406.246223	203.3
[M+K]+	427.175558	198.3
[M+H-H2O]+	371.209660	183.1
[M+HCOO]-	433.210601	211.2
[M+CH3COO]-	447.226251	204.0
[M+Na-2H]-	409.187066	190.3
[M]+	388.21185142	196.3
[M]-	388.21294858	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.219676

195.0

[M+Na]+

411.201618

206.1

[M-H]-

387.205124

202.4

[M+NH4]+

406.246223

203.3

[M+K]+

427.175558

198.3

[M+H-H2O]+

371.209660

183.1

[M+HCOO]-

433.210601

211.2

[M+CH3COO]-

447.226251

204.0

[M+Na-2H]-

409.187066

190.3

[M]+

388.21185142

196.3

[M]-

388.21294858

196.3

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

W8kv1jy0op

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe