CID 15958664

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

Structural Information

Molecular Formula
C32H44IN5O9S
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=C4I)NC(=O)OC(C)(C)C
InChI
InChI=1S/C32H44IN5O9S/c1-8-18-16-32(18,27(41)37-48(44,45)20-13-14-20)36-25(39)23-15-19(46-28(42)34-22-12-10-9-11-21(22)33)17-38(23)26(40)24(30(2,3)4)35-29(43)47-31(5,6)7/h8-12,18-20,23-24H,1,13-17H2,2-7H3,(H,34,42)(H,35,43)(H,36,39)(H,37,41)/t18?,19-,23+,24-,32?/m1/s1
InChIKey
FTXFKTPYZLXOSU-ZDQXJIIESA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(2-iodophenyl)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

801.1904 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.19768 244.4
[M+Na]+ 824.17962 235.5
[M-H]- 800.18312 245.7
[M+NH4]+ 819.22422 233.3
[M+K]+ 840.15356 238.9
[M+H-H2O]+ 784.18766 240.6
[M+HCOO]- 846.18860 245.7
[M+CH3COO]- 860.20425 277.4
[M+Na-2H]- 822.16507 249.2
[M]+ 801.18985 247.1
[M]- 801.19095 247.1
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.