CID 15958621

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-n-[1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]-4-[[[[2-ethyl-6-(1-methylethyl)phenyl]amino]carbonyl]oxy]-, (4r)-

Structural Information

Molecular Formula
C37H55N5O9S
SMILES
CCC1=C(C(=CC=C1)C(C)C)NC(=O)O[C@@H]2C[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC3(CC3C=C)C(=O)NS(=O)(=O)C4CC4
InChI
InChI=1S/C37H55N5O9S/c1-11-22-14-13-15-26(21(3)4)28(22)38-33(46)50-24-18-27(42(20-24)31(44)29(35(5,6)7)39-34(47)51-36(8,9)10)30(43)40-37(19-23(37)12-2)32(45)41-52(48,49)25-16-17-25/h12-15,21,23-25,27,29H,2,11,16-20H2,1,3-10H3,(H,38,46)(H,39,47)(H,40,43)(H,41,45)/t23?,24-,27+,29-,37?/m1/s1
InChIKey
JYPWNOJVUBNNPF-ZPIPFUNNSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(2-ethyl-6-propan-2-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

745.3721 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.37938 225.0
[M+Na]+ 768.36132 235.2
[M-H]- 744.36482 229.2
[M+NH4]+ 763.40592 229.9
[M+K]+ 784.33526 223.4
[M+H-H2O]+ 728.36936 205.3
[M+HCOO]- 790.37030 231.7
[M+CH3COO]- 804.38595 286.1
[M+Na-2H]- 766.34677 251.2
[M]+ 745.37155 250.9
[M]- 745.37265 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.