CID 6320439

Carbamic acid, [(1s,2r)-3-[[(4-cyanophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-, (3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl ester

Structural Information

Molecular Formula
C28H35N3O7S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)C#N
InChI
InChI=1S/C28H35N3O7S/c1-19(2)16-31(39(34,35)22-10-8-21(15-29)9-11-22)17-25(32)24(14-20-6-4-3-5-7-20)30-28(33)38-26-18-37-27-23(26)12-13-36-27/h3-11,19,23-27,32H,12-14,16-18H2,1-2H3,(H,30,33)/t23-,24-,25+,26-,27+/m0/s1
InChIKey
SFTORFQFXRUELF-UIPNDDLNSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-cyanophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

557.21954 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.22682 241.6
[M+Na]+ 580.20876 243.6
[M-H]- 556.21226 249.2
[M+NH4]+ 575.25336 245.6
[M+K]+ 596.18270 241.9
[M+H-H2O]+ 540.21680 228.3
[M+HCOO]- 602.21774 247.5
[M+CH3COO]- 616.23339 256.5
[M+Na-2H]- 578.19421 236.8
[M]+ 557.21899 240.3
[M]- 557.22009 240.3
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.