CID 462427

Sch51767

Structural Information

Molecular Formula
C37H40F2N8O3
SMILES
C1CCC(C1)N2C(=O)N(C=N2)C3=CC=C(C=C3)N4CCN(CC4)C5=CC=C(C=C5)OC[C@H]6C[C@](OC6)(CN7C=NC=N7)C8=C(C=C(C=C8)F)F
InChI
InChI=1S/C37H40F2N8O3/c38-28-5-14-34(35(39)19-28)37(23-45-25-40-24-41-45)20-27(22-50-37)21-49-33-12-10-30(11-13-33)44-17-15-43(16-18-44)29-6-8-31(9-7-29)46-26-42-47(36(46)48)32-3-1-2-4-32/h5-14,19,24-27,32H,1-4,15-18,20-23H2/t27-,37+/m1/s1
InChIKey
CWOZVYDPRZOXFZ-AYAMJOBCSA-N
Compound name
2-cyclopentyl-4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.31915 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.32643 238.3
[M+Na]+ 705.30837 241.9
[M-H]- 681.31187 252.4
[M+NH4]+ 700.35297 232.9
[M+K]+ 721.28231 234.8
[M+H-H2O]+ 665.31641 221.3
[M+HCOO]- 727.31735 243.7
[M+CH3COO]- 741.33300 240.8
[M+Na-2H]- 703.29382 222.5
[M]+ 682.31860 234.5
[M]- 682.31970 234.5
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.