CID 9917862

Dirlotapide

Structural Information

Molecular Formula
C40H33F3N4O3
SMILES
CN1C2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3C4=CC=C(C=C4)C(F)(F)F)C=C1C(=O)N[C@@H](C5=CC=CC=C5)C(=O)N(C)CC6=CC=CC=C6
InChI
InChI=1S/C40H33F3N4O3/c1-46(25-26-11-5-3-6-12-26)39(50)36(28-13-7-4-8-14-28)45-38(49)35-24-29-23-31(21-22-34(29)47(35)2)44-37(48)33-16-10-9-15-32(33)27-17-19-30(20-18-27)40(41,42)43/h3-24,36H,25H2,1-2H3,(H,44,48)(H,45,49)/t36-/m0/s1
InChIKey
TUOSYWCFRFNJBS-BHVANESWSA-N
Compound name
N-[(1S)-2-[benzyl(methyl)amino]-2-oxo-1-phenylethyl]-1-methyl-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

21
References

1428
Patents

674.2505 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.25778 253.3
[M+Na]+ 697.23972 263.3
[M+NH4]+ 692.28432 255.5
[M+K]+ 713.21366 257.7
[M-H]- 673.24322 258.6
[M+Na-2H]- 695.22517 261.6
[M]+ 674.24995 255.9
[M]- 674.25105 255.9
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