CID 15956056

Chembl381615

Structural Information

Molecular Formula
C35H42N2O11S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OC2=CC=C(C=C2)CO)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/C35H42N2O11S/c1-22(2)17-37(49(41,42)27-11-12-31-32(16-27)46-21-45-31)18-30(39)29(36-35(40)48-33-20-44-34-28(33)13-14-43-34)15-23-3-7-25(8-4-23)47-26-9-5-24(19-38)6-10-26/h3-12,16,22,28-30,33-34,38-39H,13-15,17-21H2,1-2H3,(H,36,40)/t28-,29-,30+,33-,34+/m0/s1
InChIKey
MPIZTALAELTQKU-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-[4-(hydroxymethyl)phenoxy]phenyl]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

698.2509 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.25818 264.6
[M+Na]+ 721.24012 269.0
[M-H]- 697.24362 268.8
[M+NH4]+ 716.28472 269.2
[M+K]+ 737.21406 275.7
[M+H-H2O]+ 681.24816 248.3
[M+HCOO]- 743.24910 270.0
[M+CH3COO]- 757.26475 275.4
[M+Na-2H]- 719.22557 280.4
[M]+ 698.25035 292.2
[M]- 698.25145 292.2
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.