CID 480315

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

Structural Information

Molecular Formula
C32H43N3O7S
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(CCCCC4)CCC#N
InChI
InChI=1S/C32H43N3O7S/c1-40-26-13-15-27(16-14-26)43(38,39)35(24-32(19-9-20-33)17-6-3-7-18-32)23-29(36)28(22-25-10-4-2-5-11-25)34-31(37)42-30-12-8-21-41-30/h2,4-5,10-11,13-16,28-30,36H,3,6-9,12,17-19,21-24H2,1H3,(H,34,37)/t28-,29+,30-/m0/s1
InChIKey
MZHKIGTTZMMXHJ-JBOQNHBVSA-N
Compound name
[(2S)-oxolan-2-yl] N-[(2S,3R)-4-[[1-(2-cyanoethyl)cyclohexyl]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

613.28217 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.28945 251.4
[M+Na]+ 636.27139 250.7
[M-H]- 612.27489 258.4
[M+NH4]+ 631.31599 252.9
[M+K]+ 652.24533 246.9
[M+H-H2O]+ 596.27943 235.9
[M+HCOO]- 658.28037 255.9
[M+CH3COO]- 672.29602 263.1
[M+Na-2H]- 634.25684 247.6
[M]+ 613.28162 246.7
[M]- 613.28272 246.7
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.