PubChemLite - 1433849-83-2 (C25H36BN5O4)

Structural Information

Molecular Formula

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CN(C(=O)C(=C2)NC3=NC=C(C=C3)N4CCN(C[C@@H]4C)C5COC5)C

InChI

InChI=1S/C25H36BN5O4/c1-17-13-30(20-15-33-16-20)9-10-31(17)19-7-8-22(27-12-19)28-21-11-18(14-29(6)23(21)32)26-34-24(2,3)25(4,5)35-26/h7-8,11-12,14,17,20H,9-10,13,15-16H2,1-6H3,(H,27,28)/t17-/m0/s1

InChIKey

QPSOCEWAIBSJLT-KRWDZBQOSA-N

Compound name

1-methyl-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-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]+	482.29332	215.6
[M+Na]+	504.27526	224.3
[M+NH4]+	499.31986	218.6
[M+K]+	520.24920	219.4
[M-H]-	480.27876	222.5
[M+Na-2H]-	502.26071	219.8
[M]+	481.28549	217.9
[M]-	481.28659	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.29332

215.6

[M+Na]+

504.27526

224.3

[M+NH4]+

499.31986

218.6

[M+K]+

520.24920

219.4

[M-H]-

480.27876

222.5

[M+Na-2H]-

502.26071

219.8

[M]+

481.28549

217.9

[M]-

481.28659

217.9

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

1433849-83-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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