PubChemLite - 364042-47-7 (C29H34N6O)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2CCC(CC2)N3C=C(C4=C(N=CN=C43)N)C5=CC=C(C=C5)OC6=CC=CC=C6

InChI

InChI=1S/C29H34N6O/c1-33-15-17-34(18-16-33)22-9-11-23(12-10-22)35-19-26(27-28(30)31-20-32-29(27)35)21-7-13-25(14-8-21)36-24-5-3-2-4-6-24/h2-8,13-14,19-20,22-23H,9-12,15-18H2,1H3,(H2,30,31,32)

InChIKey

FDVSOQRNTAPCHB-UHFFFAOYSA-N

Compound name

7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine

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]+	483.28670	220.5
[M+Na]+	505.26864	224.3
[M-H]-	481.27214	228.5
[M+NH4]+	500.31324	221.7
[M+K]+	521.24258	214.6
[M+H-H2O]+	465.27668	204.2
[M+HCOO]-	527.27762	229.8
[M+CH3COO]-	541.29327	224.6
[M+Na-2H]-	503.25409	217.4
[M]+	482.27887	213.2
[M]-	482.27997	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.28670

220.5

[M+Na]+

505.26864

224.3

[M-H]-

481.27214

228.5

[M+NH4]+

500.31324

221.7

[M+K]+

521.24258

214.6

[M+H-H2O]+

465.27668

204.2

[M+HCOO]-

527.27762

229.8

[M+CH3COO]-

541.29327

224.6

[M+Na-2H]-

503.25409

217.4

[M]+

482.27887

213.2

[M]-

482.27997

213.2

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

364042-47-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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