CID 480314

(3s)-tetrahydro-3-furanyl-n-((1s,2r)-1-benzyl-3-[1-(2-cyanoethyl)cyclopentyl]methyl [(4-methoxyphenyl)sulfonyl] amino-2-hydroxypropyl) carbamate

Structural Information

Molecular Formula
C31H41N3O7S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CCCO3)O)CC4(CCCC4)CCC#N
InChI
InChI=1S/C31H41N3O7S/c1-39-25-12-14-26(15-13-25)42(37,38)34(23-31(18-8-19-32)16-5-6-17-31)22-28(35)27(21-24-9-3-2-4-10-24)33-30(36)41-29-11-7-20-40-29/h2-4,9-10,12-15,27-29,35H,5-8,11,16-18,20-23H2,1H3,(H,33,36)/t27-,28+,29-/m0/s1
InChIKey
VNHJPDXIOWPKMG-NHKHRBQYSA-N
Compound name
[(2S)-oxolan-2-yl] N-[(2S,3R)-4-[[1-(2-cyanoethyl)cyclopentyl]methyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

599.26654 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.27382 250.3
[M+Na]+ 622.25576 250.8
[M-H]- 598.25926 258.4
[M+NH4]+ 617.30036 254.2
[M+K]+ 638.22970 247.2
[M+H-H2O]+ 582.26380 236.0
[M+HCOO]- 644.26474 257.2
[M+CH3COO]- 658.28039 259.8
[M+Na-2H]- 620.24121 245.5
[M]+ 599.26599 247.5
[M]- 599.26709 247.5
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.