CID 15958623

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

Structural Information

Molecular Formula
C33H46FN5O9S
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)NCC4=CC(=CC=C4)F)NC(=O)OC(C)(C)C
InChI
InChI=1S/C33H46FN5O9S/c1-8-20-16-33(20,28(42)38-49(45,46)23-12-13-23)37-26(40)24-15-22(47-29(43)35-17-19-10-9-11-21(34)14-19)18-39(24)27(41)25(31(2,3)4)36-30(44)48-32(5,6)7/h8-11,14,20,22-25H,1,12-13,15-18H2,2-7H3,(H,35,43)(H,36,44)(H,37,40)(H,38,42)/t20?,22-,24+,25-,33?/m1/s1
InChIKey
DIIWZULNQLPUPT-BUCSIQSMSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(3-fluorophenyl)methylcarbamoyloxy]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

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.30733 226.8
[M+Na]+ 730.28927 223.1
[M-H]- 706.29277 232.7
[M+NH4]+ 725.33387 253.0
[M+K]+ 746.26321 221.7
[M+H-H2O]+ 690.29731 225.7
[M+HCOO]- 752.29825 249.6
[M+CH3COO]- 766.31390 277.6
[M+Na-2H]- 728.27472 244.0
[M]+ 707.29950 243.0
[M]- 707.30060 243.0
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.