CID 11192346

1341224-83-6

Structural Information

Molecular Formula
C29H31F3N6O3
SMILES
C1CN(C[C@H]1NC2CCC(CC2)(C3=NC=C(C=C3)C4=NC=CC=N4)O)C(=O)CNC(=O)C5=CC(=CC=C5)C(F)(F)F
InChI
InChI=1S/C29H31F3N6O3/c30-29(31,32)21-4-1-3-19(15-21)27(40)36-17-25(39)38-14-9-23(18-38)37-22-7-10-28(41,11-8-22)24-6-5-20(16-35-24)26-33-12-2-13-34-26/h1-6,12-13,15-16,22-23,37,41H,7-11,14,17-18H2,(H,36,40)/t22?,23-,28?/m0/s1
InChIKey
ZNSVOHSYDRPBGI-CBQRAPNFSA-N
Compound name
N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

448
Patents

568.24097 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.24825 228.9
[M+Na]+ 591.23019 229.7
[M-H]- 567.23369 233.0
[M+NH4]+ 586.27479 227.9
[M+K]+ 607.20413 222.6
[M+H-H2O]+ 551.23823 212.6
[M+HCOO]- 613.23917 234.8
[M+CH3COO]- 627.25482 230.9
[M+Na-2H]- 589.21564 226.5
[M]+ 568.24042 218.1
[M]- 568.24152 218.1
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.