CID 165364850

345217-03-0

Structural Information

Molecular Formula
C43H50F2N8O4
SMILES
CC[C@@H]([C@H](C)OCC1=CC=CC=C1)N(C(=O)NC2=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)N
InChI
InChI=1S/C43H50F2N8O4/c1-3-41(31(2)55-25-32-7-5-4-6-8-32)53(46)42(54)49-35-10-12-36(13-11-35)50-19-21-51(22-20-50)37-14-16-38(17-15-37)56-26-33-24-43(57-27-33,28-52-30-47-29-48-52)39-18-9-34(44)23-40(39)45/h4-18,23,29-31,33,41H,3,19-22,24-28,46H2,1-2H3,(H,49,54)/t31-,33+,41-,43-/m0/s1
InChIKey
GXNQVHUCKWICNA-JCZYDIDMSA-N
Compound name
1-amino-3-[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-[(2S,3S)-2-phenylmethoxypentan-3-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

780.39233 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.39961 263.8
[M+Na]+ 803.38155 259.8
[M-H]- 779.38505 276.1
[M+NH4]+ 798.42615 253.2
[M+K]+ 819.35549 255.9
[M+H-H2O]+ 763.38959 245.7
[M+HCOO]- 825.39053 269.7
[M+CH3COO]- 839.40618 262.9
[M+Na-2H]- 801.36700 255.0
[M]+ 780.39178 259.5
[M]- 780.39288 259.5
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.