CID 15958667

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

Structural Information

Molecular Formula
C32H49N7O9S
SMILES
CC1=C(C(=NN1C)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/C32H49N7O9S/c1-11-19-15-32(19,27(42)37-49(45,46)21-12-13-21)35-25(40)22-14-20(47-28(43)33-23-17(2)36-38(10)18(23)3)16-39(22)26(41)24(30(4,5)6)34-29(44)48-31(7,8)9/h11,19-22,24H,1,12-16H2,2-10H3,(H,33,43)(H,34,44)(H,35,40)(H,37,42)/t19?,20-,22+,24-,32?/m1/s1
InChIKey
PRCYZNHBBNAYPO-IMKHUBSDSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(1,3,5-trimethylpyrazol-4-yl)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

707.33124 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.33852 217.5
[M+Na]+ 730.32046 227.1
[M-H]- 706.32396 218.9
[M+NH4]+ 725.36506 221.2
[M+K]+ 746.29440 217.1
[M+H-H2O]+ 690.32850 197.8
[M+HCOO]- 752.32944 223.2
[M+CH3COO]- 766.34509 278.9
[M+Na-2H]- 728.30591 235.3
[M]+ 707.33069 238.0
[M]- 707.33179 238.0
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.