PubChemLite - Nac6sf4efj (C26H30N8O)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=C(C=NN2C)C3=NN(C4=C3C(=NC=N4)N5CC[C@@H](C5)N6CCCCC6=O)C

InChI

InChI=1S/C26H30N8O/c1-17-7-9-18(10-8-17)24-20(14-29-31(24)2)23-22-25(32(3)30-23)27-16-28-26(22)33-13-11-19(15-33)34-12-5-4-6-21(34)35/h7-10,14,16,19H,4-6,11-13,15H2,1-3H3/t19-/m0/s1

InChIKey

VJANZRIZLUYZQI-IBGZPJMESA-N

Compound name

1-[(3S)-1-[1-methyl-3-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one

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]+	471.26155	213.5
[M+Na]+	493.24349	228.5
[M+NH4]+	488.28809	218.3
[M+K]+	509.21743	227.3
[M-H]-	469.24699	218.9
[M+Na-2H]-	491.22894	220.5
[M]+	470.25372	217.1
[M]-	470.25482	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.26155

213.5

[M+Na]+

493.24349

228.5

[M+NH4]+

488.28809

218.3

[M+K]+

509.21743

227.3

[M-H]-

469.24699

218.9

[M+Na-2H]-

491.22894

220.5

[M]+

470.25372

217.1

[M]-

470.25482

217.1

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

Nac6sf4efj

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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