PubChemLite - Balinatunfib (C27H24F2N6O2)

Structural Information

Molecular Formula

SMILES

CN1[C@@H]2C[C@H](C3=C(C1=O)C=CC=C3OC(F)F)N4C2=NC5=C4C=C(C=C5)C6=CN=C(N=C6)C7(CCC7)N

InChI

InChI=1S/C27H24F2N6O2/c1-34-20-11-19(22-16(24(34)36)4-2-5-21(22)37-26(28)29)35-18-10-14(6-7-17(18)33-23(20)35)15-12-31-25(32-13-15)27(30)8-3-9-27/h2,4-7,10,12-13,19-20,26H,3,8-9,11,30H2,1H3/t19-,20-/m1/s1

InChIKey

UROFXMLQPAUCGV-WOJBJXKFSA-N

Compound name

(1R,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-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]+	503.20015	225.0
[M+Na]+	525.18209	235.2
[M-H]-	501.18559	230.9
[M+NH4]+	520.22669	228.9
[M+K]+	541.15603	231.0
[M+H-H2O]+	485.19013	207.9
[M+HCOO]-	547.19107	233.2
[M+CH3COO]-	561.20672	230.7
[M+Na-2H]-	523.16754	222.2
[M]+	502.19232	231.8
[M]-	502.19342	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.20015

225.0

[M+Na]+

525.18209

235.2

[M-H]-

501.18559

230.9

[M+NH4]+

520.22669

228.9

[M+K]+

541.15603

231.0

[M+H-H2O]+

485.19013

207.9

[M+HCOO]-

547.19107

233.2

[M+CH3COO]-

561.20672

230.7

[M+Na-2H]-

523.16754

222.2

[M]+

502.19232

231.8

[M]-

502.19342

231.8

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

Balinatunfib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe