CID 121383526

Pc945

Structural Information

Molecular Formula
C38H37F3N6O3
SMILES
CC1=C(C=CC(=C1)N2CCN(CC2)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)F)OC[C@H]5C[C@](OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F
InChI
InChI=1S/C38H37F3N6O3/c1-26-18-33(46-16-14-45(15-17-46)32-9-2-28(3-10-32)37(48)44-31-7-4-29(39)5-8-31)11-13-36(26)49-21-27-20-38(50-22-27,23-47-25-42-24-43-47)34-12-6-30(40)19-35(34)41/h2-13,18-19,24-25,27H,14-17,20-23H2,1H3,(H,44,48)/t27-,38+/m1/s1
InChIKey
OSAMZQJKSCAOHA-CWRQMEKBSA-N
Compound name
4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]-3-methylphenyl]piperazin-1-yl]-N-(4-fluorophenyl)benzamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

56
Patents

682.2879 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.29518 257.2
[M+Na]+ 705.27712 260.3
[M-H]- 681.28062 268.5
[M+NH4]+ 700.32172 251.3
[M+K]+ 721.25106 251.9
[M+H-H2O]+ 665.28516 237.7
[M+HCOO]- 727.28610 263.0
[M+CH3COO]- 741.30175 258.5
[M+Na-2H]- 703.26257 246.6
[M]+ 682.28735 251.5
[M]- 682.28845 251.5
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