PubChemLite - 89011-95-0 (C27H37FN4O2)

Structural Information

Molecular Formula

SMILES

CC(CN1CCN(CC1)CC(C2=CC=C(C=C2)F)N3CCN(CC3)C)C(=O)C4=CC=C(C=C4)O

InChI

InChI=1S/C27H37FN4O2/c1-21(27(34)23-5-9-25(33)10-6-23)19-30-13-15-31(16-14-30)20-26(22-3-7-24(28)8-4-22)32-17-11-29(2)12-18-32/h3-10,21,26,33H,11-20H2,1-2H3

InChIKey

SSBUZJIVVXJQMN-UHFFFAOYSA-N

Compound name

3-[4-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-1-(4-hydroxyphenyl)-2-methylpropan-1-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]+	469.29735	218.2
[M+Na]+	491.27929	217.6
[M-H]-	467.28279	220.0
[M+NH4]+	486.32389	218.3
[M+K]+	507.25323	210.7
[M+H-H2O]+	451.28733	203.1
[M+HCOO]-	513.28827	221.3
[M+CH3COO]-	527.30392	236.2
[M+Na-2H]-	489.26474	211.3
[M]+	468.28952	208.7
[M]-	468.29062	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.29735

218.2

[M+Na]+

491.27929

217.6

[M-H]-

467.28279

220.0

[M+NH4]+

486.32389

218.3

[M+K]+

507.25323

210.7

[M+H-H2O]+

451.28733

203.1

[M+HCOO]-

513.28827

221.3

[M+CH3COO]-

527.30392

236.2

[M+Na-2H]-

489.26474

211.3

[M]+

468.28952

208.7

[M]-

468.29062

208.7

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

89011-95-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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