CID 15958683

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

Structural Information

Molecular Formula
C37H51F3N6O9S
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)N5CCCC5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C37H51F3N6O9S/c1-8-21-19-36(21,31(49)44-56(52,53)24-12-13-24)43-29(47)27-18-23(20-46(27)30(48)28(34(2,3)4)42-33(51)55-35(5,6)7)54-32(50)41-25-17-22(37(38,39)40)11-14-26(25)45-15-9-10-16-45/h8,11,14,17,21,23-24,27-28H,1,9-10,12-13,15-16,18-20H2,2-7H3,(H,41,50)(H,42,51)(H,43,47)(H,44,49)/t21?,23-,27+,28-,36?/m1/s1
InChIKey
ZTQNRBISDYKSKZ-JOTYJRKMSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)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

812.33905 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.34633 235.9
[M+Na]+ 835.32827 246.3
[M-H]- 811.33177 239.2
[M+NH4]+ 830.37287 240.3
[M+K]+ 851.30221 236.4
[M+H-H2O]+ 795.33631 214.7
[M+HCOO]- 857.33725 241.9
[M+CH3COO]- 871.35290 289.9
[M+Na-2H]- 833.31372 255.7
[M]+ 812.33850 258.1
[M]- 812.33960 258.1
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.