CID 15958684

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

Structural Information

Molecular Formula
C37H47F3N6O9S
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)N5C=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C37H47F3N6O9S/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,1,12-13,18-20H2,2-7H3,(H,41,50)(H,42,51)(H,43,47)(H,44,49)/t21?,23-,27+,28-,36?/m1/s1
InChIKey
FRVZUCHSTYWSMG-JOTYJRKMSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-pyrrol-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

808.30774 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.31502 234.3
[M+Na]+ 831.29696 245.8
[M-H]- 807.30046 238.4
[M+NH4]+ 826.34156 239.3
[M+K]+ 847.27090 235.0
[M+H-H2O]+ 791.30500 213.2
[M+HCOO]- 853.30594 240.9
[M+CH3COO]- 867.32159 289.1
[M+Na-2H]- 829.28241 254.0
[M]+ 808.30719 259.1
[M]- 808.30829 259.1
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.