CID 6321055

Bdbm9180

Structural Information

Molecular Formula
C29H38N2O9S
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=CC=C(C=C5)O
InChI
InChI=1S/C29H38N2O9S/c32-21-11-13-23(14-12-21)41(35,36)31(40-22-9-5-2-6-10-22)18-26(33)25(17-20-7-3-1-4-8-20)30-29(34)39-27-19-38-28-24(27)15-16-37-28/h1,3-4,7-8,11-14,22,24-28,32-33H,2,5-6,9-10,15-19H2,(H,30,34)/t24-,25-,26+,27-,28+/m0/s1
InChIKey
MXZUOYJAKKUHJB-AJIIGFCHSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[cyclohexyloxy-(4-hydroxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

590.2298 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.23708 226.4
[M+Na]+ 613.21902 221.6
[M-H]- 589.22252 237.0
[M+NH4]+ 608.26362 228.2
[M+K]+ 629.19296 224.5
[M+H-H2O]+ 573.22706 220.4
[M+HCOO]- 635.22800 232.1
[M+CH3COO]- 649.24365 253.1
[M+Na-2H]- 611.20447 224.3
[M]+ 590.22925 227.0
[M]- 590.23035 227.0
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