CID 11635932

Unii-h5khp6oq62

Structural Information

Molecular Formula
C30H31F6N7O2
SMILES
C1CN([C@@H](CN1CC2=NNN=C2CN3CCOCC3)CC4=CNC5=CC=CC=C54)C(=O)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C30H31F6N7O2/c31-29(32,33)21-11-19(12-22(14-21)30(34,35)36)28(44)43-6-5-42(16-23(43)13-20-15-37-25-4-2-1-3-24(20)25)18-27-26(38-40-39-27)17-41-7-9-45-10-8-41/h1-4,11-12,14-15,23,37H,5-10,13,16-18H2,(H,38,39,40)/t23-/m1/s1
InChIKey
SXASYKWUZQHLET-HSZRJFAPSA-N
Compound name
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[[5-(morpholin-4-ylmethyl)-2H-triazol-4-yl]methyl]piperazin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

551
Patents

635.2443 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.25158 219.2
[M+Na]+ 658.23352 223.0
[M+NH4]+ 653.27812 217.8
[M+K]+ 674.20746 223.1
[M-H]- 634.23702 215.4
[M+Na-2H]- 656.21897 219.4
[M]+ 635.24375 218.0
[M]- 635.24485 218.0
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

patents stripe