CID 15958689

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

Structural Information

Molecular Formula
C37H54N6O9S
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=CC=CC=C4N5CCCCC5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C37H54N6O9S/c1-8-23-21-37(23,32(46)41-53(49,50)25-16-17-25)40-30(44)28-20-24(22-43(28)31(45)29(35(2,3)4)39-34(48)52-36(5,6)7)51-33(47)38-26-14-10-11-15-27(26)42-18-12-9-13-19-42/h8,10-11,14-15,23-25,28-29H,1,9,12-13,16-22H2,2-7H3,(H,38,47)(H,39,48)(H,40,44)(H,41,46)/t23?,24-,28+,29-,37?/m1/s1
InChIKey
ZRNPIZJXDBUUDP-BYEUBERJSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(2-piperidin-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

758.3673 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.37458 228.6
[M+Na]+ 781.35652 237.8
[M-H]- 757.36002 230.1
[M+NH4]+ 776.40112 232.3
[M+K]+ 797.33046 226.6
[M+H-H2O]+ 741.36456 207.2
[M+HCOO]- 803.36550 234.0
[M+CH3COO]- 817.38115 285.0
[M+Na-2H]- 779.34197 251.0
[M]+ 758.36675 250.9
[M]- 758.36785 250.9
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.