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

literature stripe

Patent stripe

patents stripe