CID 3074609

S-15261

Structural Information

Molecular Formula
C36H35F3N2O4
SMILES
COC(CNCCOC(=O)C1=CC=C(C=C1)CCNC(=O)CC2C3=CC=CC=C3C4=CC=CC=C24)C5=CC(=CC=C5)C(F)(F)F
InChI
InChI=1S/C36H35F3N2O4/c1-44-33(26-7-6-8-27(21-26)36(37,38)39)23-40-19-20-45-35(43)25-15-13-24(14-16-25)17-18-41-34(42)22-32-30-11-4-2-9-28(30)29-10-3-5-12-31(29)32/h2-16,21,32-33,40H,17-20,22-23H2,1H3,(H,41,42)
InChIKey
ASWYZRRXMGAWGN-UHFFFAOYSA-N
Compound name
2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl 4-[2-[[2-(9H-fluoren-9-yl)acetyl]amino]ethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

109
Patents

616.2549 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.26218 245.2
[M+Na]+ 639.24412 252.8
[M+NH4]+ 634.28872 248.0
[M+K]+ 655.21806 246.8
[M-H]- 615.24762 246.5
[M+Na-2H]- 637.22957 248.6
[M]+ 616.25435 246.3
[M]- 616.25545 246.3
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