CID 57686716

Tap311

Structural Information

Molecular Formula
C34H40F6N6O4
SMILES
CC[C@H]1CC(C[C@H](N1C(=O)OC2CCC(CC2)C(=O)O)CC)N(CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=NC=C(C=N4)C5=CN(N=C5)C
InChI
InChI=1S/C34H40F6N6O4/c1-4-26-13-28(14-27(5-2)46(26)32(49)50-29-8-6-21(7-9-29)30(47)48)45(31-41-15-22(16-42-31)23-17-43-44(3)19-23)18-20-10-24(33(35,36)37)12-25(11-20)34(38,39)40/h10-12,15-17,19,21,26-29H,4-9,13-14,18H2,1-3H3,(H,47,48)/t21?,26-,27+,28?,29?
InChIKey
KSPXRTYMEVDHAB-LTZKBQIGSA-N
Compound name
4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

15
Patents

710.3015 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.30878 266.4
[M+Na]+ 733.29072 267.6
[M-H]- 709.29422 267.2
[M+NH4]+ 728.33532 258.2
[M+K]+ 749.26466 260.6
[M+H-H2O]+ 693.29876 247.9
[M+HCOO]- 755.29970 262.5
[M+CH3COO]- 769.31535 280.3
[M+Na-2H]- 731.27617 255.4
[M]+ 710.30095 256.9
[M]- 710.30205 256.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe