CID 3010363

Benzamide, n-[(1s)-1-[[[(1s,2s,4s)-4-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]amino]carbonyl]-3-methylbutyl]-4-(trifluoromethyl)-

Structural Information

Molecular Formula
C42H48F3N3O5
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(C)C)NC(=O)C4=CC=C(C=C4)C(F)(F)F)O
InChI
InChI=1S/C42H48F3N3O5/c1-27(2)22-36(48-40(51)32-18-20-33(21-19-32)42(43,44)45)41(52)47-35(24-31-16-9-6-10-17-31)37(49)25-34(23-30-14-7-5-8-15-30)46-38(50)26-53-39-28(3)12-11-13-29(39)4/h5-21,27,34-37,49H,22-26H2,1-4H3,(H,46,50)(H,47,52)(H,48,51)/t34-,35-,36-,37-/m0/s1
InChIKey
IUUPRWSYKSNVGV-BQYLNSIHSA-N
Compound name
N-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-(trifluoromethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

731.3546 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.36188 274.6
[M+Na]+ 754.34382 268.5
[M-H]- 730.34732 278.3
[M+NH4]+ 749.38842 267.7
[M+K]+ 770.31776 265.8
[M+H-H2O]+ 714.35186 259.3
[M+HCOO]- 776.35280 281.8
[M+CH3COO]- 790.36845 291.3
[M+Na-2H]- 752.32927 264.6
[M]+ 731.35405 271.2
[M]- 731.35515 271.2
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