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	217.3
[M+Na]+	493.24349	225.8
[M-H]-	469.24699	225.6
[M+NH4]+	488.28809	220.4
[M+K]+	509.21743	217.0
[M+H-H2O]+	453.25153	203.3
[M+HCOO]-	515.25247	226.9
[M+CH3COO]-	529.26812	223.2
[M+Na-2H]-	491.22894	207.4
[M]+	470.25372	216.1
[M]-	470.25482	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.26155

217.3

[M+Na]+

493.24349

225.8

[M-H]-

469.24699

225.6

[M+NH4]+

488.28809

220.4

[M+K]+

509.21743

217.0

[M+H-H2O]+

453.25153

203.3

[M+HCOO]-

515.25247

226.9

[M+CH3COO]-

529.26812

223.2

[M+Na-2H]-

491.22894

207.4

[M]+

470.25372

216.1

[M]-

470.25482

216.1

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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