CID 15956054

Chembl205746

Structural Information

Molecular Formula
C33H39N3O10S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OC2=CN=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/C33H39N3O10S/c1-21(2)17-36(47(39,40)25-9-10-29-30(15-25)44-20-43-29)18-28(37)27(35-33(38)46-31-19-42-32-26(31)11-13-41-32)14-22-5-7-23(8-6-22)45-24-4-3-12-34-16-24/h3-10,12,15-16,21,26-28,31-32,37H,11,13-14,17-20H2,1-2H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1
InChIKey
XNVIQZAAYARHGL-OLNQLETPSA-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-pyridin-3-yloxyphenyl)butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

669.2356 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.24288 242.6
[M+Na]+ 692.22482 239.8
[M-H]- 668.22832 257.1
[M+NH4]+ 687.26942 241.2
[M+K]+ 708.19876 246.5
[M+H-H2O]+ 652.23286 239.6
[M+HCOO]- 714.23380 248.2
[M+CH3COO]- 728.24945 270.5
[M+Na-2H]- 690.21027 267.5
[M]+ 669.23505 251.2
[M]- 669.23615 251.2
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

No patent data available for this compound.