PubChemLite - 1022150-11-3 (C27H30N6O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N

InChI

InChI=1S/C27H30N6O3/c1-27(2,3)36-26(34)32-15-7-8-19(16-32)33-25-22(24(28)29-17-30-25)23(31-33)18-11-13-21(14-12-18)35-20-9-5-4-6-10-20/h4-6,9-14,17,19H,7-8,15-16H2,1-3H3,(H2,28,29,30)/t19-/m1/s1

InChIKey

NTSAEGNFPKKRLX-LJQANCHMSA-N

Compound name

tert-butyl (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

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]+	487.24523	221.1
[M+Na]+	509.22717	226.6
[M-H]-	485.23067	227.9
[M+NH4]+	504.27177	222.8
[M+K]+	525.20111	219.8
[M+H-H2O]+	469.23521	207.2
[M+HCOO]-	531.23615	232.2
[M+CH3COO]-	545.25180	226.5
[M+Na-2H]-	507.21262	221.4
[M]+	486.23740	220.4
[M]-	486.23850	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.24523

221.1

[M+Na]+

509.22717

226.6

[M-H]-

485.23067

227.9

[M+NH4]+

504.27177

222.8

[M+K]+

525.20111

219.8

[M+H-H2O]+

469.23521

207.2

[M+HCOO]-

531.23615

232.2

[M+CH3COO]-

545.25180

226.5

[M+Na-2H]-

507.21262

221.4

[M]+

486.23740

220.4

[M]-

486.23850

220.4

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

1022150-11-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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