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

48
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

No literature data available for this compound.

Patent stripe

patents stripe