CID 16076033

D-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-n-[(1s)-1-[[(cyclopropylsulfonyl)amino]carbonyl]-1-methyl-3-butenyl]-4-[[6-fluoro-2-(trifluoromethyl)-4-quinolinyl]oxy]-, (4r)-

Structural Information

Molecular Formula
C35H45F4N5O8S
SMILES
C[C@](CC=C)(C(=O)NS(=O)(=O)C1CC1)NC(=O)[C@H]2C[C@H](CN2C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)OC3=CC(=NC4=C3C=C(C=C4)F)C(F)(F)F
InChI
InChI=1S/C35H45F4N5O8S/c1-9-14-34(8,30(47)43-53(49,50)21-11-12-21)42-28(45)24-16-20(18-44(24)29(46)27(32(2,3)4)41-31(48)52-33(5,6)7)51-25-17-26(35(37,38)39)40-23-13-10-19(36)15-22(23)25/h9-10,13,15,17,20-21,24,27H,1,11-12,14,16,18H2,2-8H3,(H,41,48)(H,42,45)(H,43,47)/t20-,24-,27-,34+/m1/s1
InChIKey
LFWJIWUPNUDNBF-FDQYUTDCSA-N
Compound name
tert-butyl N-[(2S)-1-[(2R,4R)-2-[[(2S)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-[6-fluoro-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

771.2925 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.29978 251.3
[M+Na]+ 794.28172 249.5
[M-H]- 770.28522 251.9
[M+NH4]+ 789.32632 250.2
[M+K]+ 810.25566 247.0
[M+H-H2O]+ 754.28976 244.1
[M+HCOO]- 816.29070 250.6
[M+CH3COO]- 830.30635 289.9
[M+Na-2H]- 792.26717 260.4
[M]+ 771.29195 266.6
[M]- 771.29305 266.6
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.