CID 15958698

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

Structural Information

Molecular Formula
C35H46FN7O9S
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)F)N5C=CC=N5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C35H46FN7O9S/c1-8-20-18-35(20,30(46)41-53(49,50)23-11-12-23)40-28(44)26-17-22(19-42(26)29(45)27(33(2,3)4)39-32(48)52-34(5,6)7)51-31(47)38-24-16-21(36)10-13-25(24)43-15-9-14-37-43/h8-10,13-16,20,22-23,26-27H,1,11-12,17-19H2,2-7H3,(H,38,47)(H,39,48)(H,40,44)(H,41,46)/t20?,22-,26+,27-,35?/m1/s1
InChIKey
LQWPQSTZMDBURN-SHMGARLESA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(5-fluoro-2-pyrazol-1-ylphenyl)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

759.30615 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.31343 226.6
[M+Na]+ 782.29537 237.1
[M-H]- 758.29887 228.7
[M+NH4]+ 777.33997 230.8
[M+K]+ 798.26931 226.7
[M+H-H2O]+ 742.30341 205.3
[M+HCOO]- 804.30435 232.5
[M+CH3COO]- 818.32000 283.6
[M+Na-2H]- 780.28082 243.9
[M]+ 759.30560 250.4
[M]- 759.30670 250.4
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.