PubChemLite - Compound 44 [pmid: 19748780] (C32H27FN4O2)

Structural Information

Molecular Formula

SMILES

CC(C)(CC1=CC2=C(C=C1)C3=C(C4=C2C=C(C=C4)OCCC5CC5)N=C(N3)C6=C(C=C(C=C6C#N)F)C#N)O

InChI

InChI=1S/C32H27FN4O2/c1-32(2,38)15-19-5-7-24-26(11-19)27-14-23(39-10-9-18-3-4-18)6-8-25(27)30-29(24)36-31(37-30)28-20(16-34)12-22(33)13-21(28)17-35/h5-8,11-14,18,38H,3-4,9-10,15H2,1-2H3,(H,36,37)

InChIKey

PYRKKGOKRMZEIT-UHFFFAOYSA-N

Compound name

2-[6-(2-cyclopropylethoxy)-9-(2-hydroxy-2-methylpropyl)-1H-phenanthro[9,10-d]imidazol-2-yl]-5-fluorobenzene-1,3-dicarbonitrile

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]+	519.21908	222.5
[M+Na]+	541.20102	241.4
[M-H]-	517.20452	226.7
[M+NH4]+	536.24562	226.1
[M+K]+	557.17496	222.8
[M+H-H2O]+	501.20906	208.9
[M+HCOO]-	563.21000	229.8
[M+CH3COO]-	577.22565	226.7
[M+Na-2H]-	539.18647	221.9
[M]+	518.21125	220.3
[M]-	518.21235	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.21908

222.5

[M+Na]+

541.20102

241.4

[M-H]-

517.20452

226.7

[M+NH4]+

536.24562

226.1

[M+K]+

557.17496

222.8

[M+H-H2O]+

501.20906

208.9

[M+HCOO]-

563.21000

229.8

[M+CH3COO]-

577.22565

226.7

[M+Na-2H]-

539.18647

221.9

[M]+

518.21125

220.3

[M]-

518.21235

220.3

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

Compound 44 [pmid: 19748780]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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