CID 16075990

D-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-4-[[2,8-bis(trifluoromethyl)-4-quinolinyl]oxy]-n-[1-[[(cyclopropylsulfonyl)amino]carbonyl]-3-butenyl]-, (4r)-

Structural Information

Molecular Formula
C35H43F6N5O8S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@@H]1C(=O)NC(CC=C)C(=O)NS(=O)(=O)C2CC2)OC3=CC(=NC4=C3C=CC=C4C(F)(F)F)C(F)(F)F)NC(=O)OC(C)(C)C
InChI
InChI=1S/C35H43F6N5O8S/c1-8-10-22(28(47)45-55(51,52)19-13-14-19)42-29(48)23-15-18(17-46(23)30(49)27(32(2,3)4)44-31(50)54-33(5,6)7)53-24-16-25(35(39,40)41)43-26-20(24)11-9-12-21(26)34(36,37)38/h8-9,11-12,16,18-19,22-23,27H,1,10,13-15,17H2,2-7H3,(H,42,48)(H,44,50)(H,45,47)/t18-,22?,23-,27-/m1/s1
InChIKey
CUCOINBMOLZSOZ-NAYLXONOSA-N
Compound name
tert-butyl N-[(2S)-1-[(2R,4R)-4-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxy-2-[[1-(cyclopropylsulfonylamino)-1-oxopent-4-en-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

807.2737 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.28098 247.4
[M+Na]+ 830.26292 257.7
[M-H]- 806.26642 249.9
[M+NH4]+ 825.30752 256.9
[M+K]+ 846.23686 242.8
[M+H-H2O]+ 790.27096 242.3
[M+HCOO]- 852.27190 253.3
[M+CH3COO]- 866.28755 293.9
[M+Na-2H]- 828.24837 267.5
[M]+ 807.27315 274.6
[M]- 807.27425 274.6
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.