CID 15958620

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

Structural Information

Molecular Formula
C33H46FN5O9S
SMILES
CC1=CC(=C(C=C1)F)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/C33H46FN5O9S/c1-9-19-16-33(19,28(42)38-49(45,46)21-11-12-21)37-26(40)24-15-20(47-29(43)35-23-14-18(2)10-13-22(23)34)17-39(24)27(41)25(31(3,4)5)36-30(44)48-32(6,7)8/h9-10,13-14,19-21,24-25H,1,11-12,15-17H2,2-8H3,(H,35,43)(H,36,44)(H,37,40)(H,38,42)/t19?,20-,24+,25-,33?/m1/s1
InChIKey
LSXBXGJWIJRFQA-RCPJZGHNSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(2-fluoro-5-methylphenyl)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

707.30005 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.30733 219.6
[M+Na]+ 730.28927 229.8
[M-H]- 706.29277 223.0
[M+NH4]+ 725.33387 253.8
[M+K]+ 746.26321 222.0
[M+H-H2O]+ 690.29731 225.9
[M+HCOO]- 752.29825 226.2
[M+CH3COO]- 766.31390 278.8
[M+Na-2H]- 728.27472 244.6
[M]+ 707.29950 243.4
[M]- 707.30060 243.4
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.