CID 15956062

Chembl380494

Structural Information

Molecular Formula
C35H42N2O10S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OCC2=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/C35H42N2O10S/c1-23(2)18-37(48(40,41)27-12-13-31-32(17-27)46-22-45-31)19-30(38)29(36-35(39)47-33-21-44-34-28(33)14-15-42-34)16-24-8-10-26(11-9-24)43-20-25-6-4-3-5-7-25/h3-13,17,23,28-30,33-34,38H,14-16,18-22H2,1-2H3,(H,36,39)/t28-,29-,30+,33-,34+/m0/s1
InChIKey
ARJAOAVDXGSROS-VTHVVLAZSA-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(2-methylpropyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

682.25604 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.26332 249.6
[M+Na]+ 705.24526 246.0
[M-H]- 681.24876 264.7
[M+NH4]+ 700.28986 249.0
[M+K]+ 721.21920 252.5
[M+H-H2O]+ 665.25330 247.1
[M+HCOO]- 727.25424 255.7
[M+CH3COO]- 741.26989 273.2
[M+Na-2H]- 703.23071 246.5
[M]+ 682.25549 258.4
[M]- 682.25659 258.4
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