CID 6321056

Bdbm9181

Structural Information

Molecular Formula
C30H38N2O10S
SMILES
C1CCC(CC1)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=CC6=C(C=C5)OCO6
InChI
InChI=1S/C30H38N2O10S/c33-25(24(15-20-7-3-1-4-8-20)31-30(34)41-28-18-38-29-23(28)13-14-37-29)17-32(42-21-9-5-2-6-10-21)43(35,36)22-11-12-26-27(16-22)40-19-39-26/h1,3-4,7-8,11-12,16,21,23-25,28-29,33H,2,5-6,9-10,13-15,17-19H2,(H,31,34)/t23-,24-,25+,28-,29+/m0/s1
InChIKey
JZCAHOBXDOCSRW-KTJDEMTHSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclohexyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

618.22473 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.23201 226.8
[M+Na]+ 641.21395 222.6
[M-H]- 617.21745 240.9
[M+NH4]+ 636.25855 228.5
[M+K]+ 657.18789 229.0
[M+H-H2O]+ 601.22199 225.0
[M+HCOO]- 663.22293 231.6
[M+CH3COO]- 677.23858 259.2
[M+Na-2H]- 639.19940 225.2
[M]+ 618.22418 230.6
[M]- 618.22528 230.6
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