PubChemLite - 1390637-82-7 (C26H32N8)

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)C

InChI

InChI=1S/C26H32N8/c1-18-7-9-19(10-8-18)24-21(15-29-31(24)2)23-22-25(32(3)30-23)27-17-28-26(22)34-14-11-20(16-34)33-12-5-4-6-13-33/h7-10,15,17,20H,4-6,11-14,16H2,1-3H3/t20-/m0/s1

InChIKey

WDWIMDKOXZZYHH-FQEVSTJZSA-N

Compound name

1-methyl-3-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]-4-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]pyrazolo[3,4-d]pyrimidine

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]+	457.28228	213.6
[M+Na]+	479.26422	221.4
[M-H]-	455.26772	221.4
[M+NH4]+	474.30882	217.2
[M+K]+	495.23816	212.4
[M+H-H2O]+	439.27226	199.1
[M+HCOO]-	501.27320	223.0
[M+CH3COO]-	515.28885	219.4
[M+Na-2H]-	477.24967	204.3
[M]+	456.27445	211.4
[M]-	456.27555	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.28228

213.6

[M+Na]+

479.26422

221.4

[M-H]-

455.26772

221.4

[M+NH4]+

474.30882

217.2

[M+K]+

495.23816

212.4

[M+H-H2O]+

439.27226

199.1

[M+HCOO]-

501.27320

223.0

[M+CH3COO]-

515.28885

219.4

[M+Na-2H]-

477.24967

204.3

[M]+

456.27445

211.4

[M]-

456.27555

211.4

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

1390637-82-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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