CID 6321047

Bdbm9172

Structural Information

Molecular Formula
C28H37N3O8S
SMILES
C1CCC(C1)ON(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)S(=O)(=O)C5=CC=CC(=C5)N
InChI
InChI=1S/C28H37N3O8S/c29-20-9-6-12-22(16-20)40(34,35)31(39-21-10-4-5-11-21)17-25(32)24(15-19-7-2-1-3-8-19)30-28(33)38-26-18-37-27-23(26)13-14-36-27/h1-3,6-9,12,16,21,23-27,32H,4-5,10-11,13-15,17-18,29H2,(H,30,33)/t23-,24-,25+,26-,27+/m0/s1
InChIKey
QENNGCUCJBLCNI-UIPNDDLNSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

575.23016 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.23744 224.8
[M+Na]+ 598.21938 221.1
[M-H]- 574.22288 237.5
[M+NH4]+ 593.26398 229.7
[M+K]+ 614.19332 224.2
[M+H-H2O]+ 558.22742 220.3
[M+HCOO]- 620.22836 234.8
[M+CH3COO]- 634.24401 253.9
[M+Na-2H]- 596.20483 221.7
[M]+ 575.22961 226.4
[M]- 575.23071 226.4
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