CID 15958691

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-n-[1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]-4-[[[[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1-piperidinyl]phenyl]amino]carbonyl]oxy]-, (4r)-

Structural Information

Molecular Formula
C39H52F6N6O9S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C3CC3)OC(=O)NC4=C(C=CC(=C4)C(F)(F)F)N5CCC(CC5)C(F)(F)F)NC(=O)OC(C)(C)C
InChI
InChI=1S/C39H52F6N6O9S/c1-8-21-19-37(21,32(54)49-61(57,58)25-10-11-25)48-30(52)28-18-24(20-51(28)31(53)29(35(2,3)4)47-34(56)60-36(5,6)7)59-33(55)46-26-17-23(39(43,44)45)9-12-27(26)50-15-13-22(14-16-50)38(40,41)42/h8-9,12,17,21-22,24-25,28-29H,1,10-11,13-16,18-20H2,2-7H3,(H,46,55)(H,47,56)(H,48,52)(H,49,54)/t21?,24-,28+,29-,37?/m1/s1
InChIKey
QHVQDSPLHKLAJF-NDHPVHFJSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[5-(trifluoromethyl)-2-[4-(trifluoromethyl)piperidin-1-yl]phenyl]carbamoyloxy]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

894.34204 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 895.34932 249.7
[M+Na]+ 917.33126 260.1
[M-H]- 893.33476 252.6
[M+NH4]+ 912.37586 253.8
[M+K]+ 933.30520 246.1
[M+H-H2O]+ 877.33930 228.6
[M+HCOO]- 939.34024 255.2
[M+CH3COO]- 953.35589 300.8
[M+Na-2H]- 915.31671 272.4
[M]+ 894.34149 271.9
[M]- 894.34259 271.9
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.