CID 5479431

(2s)-n-[(1s,2s)-3-[(3s,4ar,8ar)-3-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinolin-2-yl]-1-benzyl-2-hydroxy-propyl]-2-[[(2s)-2-(tert-butylsulfonylmethyl)-3-(1-naphthyl)propanoyl]amino]-3-methyl-butanamide

Structural Information

Molecular Formula
C43H58F3N3O5S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN2C[C@@H]3CCCC[C@@H]3C[C@H]2C(F)(F)F)O)NC(=O)[C@H](CC4=CC=CC5=CC=CC=C54)CS(=O)(=O)C(C)(C)C
InChI
InChI=1S/C43H58F3N3O5S/c1-28(2)39(48-40(51)34(27-55(53,54)42(3,4)5)23-32-20-13-19-30-16-11-12-21-35(30)32)41(52)47-36(22-29-14-7-6-8-15-29)37(50)26-49-25-33-18-10-9-17-31(33)24-38(49)43(44,45)46/h6-8,11-16,19-21,28,31,33-34,36-39,50H,9-10,17-18,22-27H2,1-5H3,(H,47,52)(H,48,51)/t31-,33+,34-,36+,37+,38+,39+/m1/s1
InChIKey
UNJNRCNOFDRNQK-AOWAFZNNSA-N
Compound name
(2S)-N-[(2S,3S)-4-[(3S,4aR,8aR)-3-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

785.4049 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.41218 268.6
[M+Na]+ 808.39412 259.6
[M-H]- 784.39762 266.5
[M+NH4]+ 803.43872 260.9
[M+K]+ 824.36806 257.2
[M+H-H2O]+ 768.40216 256.8
[M+HCOO]- 830.40310 258.1
[M+CH3COO]- 844.41875 295.3
[M+Na-2H]- 806.37957 264.6
[M]+ 785.40435 261.9
[M]- 785.40545 261.9
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.