CID 457302

Sch50001

Structural Information

Molecular Formula
C36H40F2N8O3
SMILES
CC[C@H](C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5C[C@](OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F
InChI
InChI=1S/C36H40F2N8O3/c1-3-26(2)46-35(47)45(25-41-46)31-7-5-29(6-8-31)42-14-16-43(17-15-42)30-9-11-32(12-10-30)48-20-27-19-36(49-21-27,22-44-24-39-23-40-44)33-13-4-28(37)18-34(33)38/h4-13,18,23-27H,3,14-17,19-22H2,1-2H3/t26-,27+,36-/m0/s1
InChIKey
VBXIEZVFKHTISY-QYKOWSPFSA-N
Compound name
2-[(2S)-butan-2-yl]-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

18
Patents

670.31915 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.32643 246.2
[M+Na]+ 693.30837 251.2
[M-H]- 669.31187 257.2
[M+NH4]+ 688.35297 239.8
[M+K]+ 709.28231 243.2
[M+H-H2O]+ 653.31641 228.5
[M+HCOO]- 715.31735 251.4
[M+CH3COO]- 729.33300 248.5
[M+Na-2H]- 691.29382 233.4
[M]+ 670.31860 245.2
[M]- 670.31970 245.2
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