CID 15958622

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

Structural Information

Molecular Formula
C32H43Cl2N5O9S
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(=C4)Cl)Cl)NC(=O)OC(C)(C)C
InChI
InChI=1S/C32H43Cl2N5O9S/c1-8-17-15-32(17,27(42)38-49(45,46)22-9-10-22)37-25(40)23-14-21(47-28(43)35-20-12-18(33)11-19(34)13-20)16-39(23)26(41)24(30(2,3)4)36-29(44)48-31(5,6)7/h8,11-13,17,21-24H,1,9-10,14-16H2,2-7H3,(H,35,43)(H,36,44)(H,37,40)(H,38,42)/t17?,21-,23+,24-,32?/m1/s1
InChIKey
WEIWVLPHJHTTAW-DELQAIKKSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(3,5-dichlorophenyl)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

743.2159 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.22318 223.9
[M+Na]+ 766.20512 221.2
[M-H]- 742.20862 231.3
[M+NH4]+ 761.24972 215.9
[M+K]+ 782.17906 219.2
[M+H-H2O]+ 726.21316 225.5
[M+HCOO]- 788.21410 222.5
[M+CH3COO]- 802.22975 278.9
[M+Na-2H]- 764.19057 225.1
[M]+ 743.21535 235.6
[M]- 743.21645 235.6
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.