CID 132042903

Balinatunfib

Structural Information

Molecular Formula
C27H24F2N6O2
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

compound 2d structure
1
Annotation Hits

2
References

15
Patents

502.19287 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.