CID 6321083

Chembl188793

Structural Information

Molecular Formula
C34H48N4O11S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OCCCNC(=O)N(C)C)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C34H48N4O11S/c1-22(2)18-38(50(42,43)25-10-11-29-30(17-25)48-21-47-29)19-28(39)27(36-34(41)49-31-20-46-32-26(31)12-15-45-32)16-23-6-8-24(9-7-23)44-14-5-13-35-33(40)37(3)4/h6-11,17,22,26-28,31-32,39H,5,12-16,18-21H2,1-4H3,(H,35,40)(H,36,41)/t26-,27-,28+,31-,32+/m0/s1
InChIKey
OSLLIHMXEIQVHX-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]-1-[4-[3-(dimethylcarbamoylamino)propoxy]phenyl]-3-hydroxybutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

720.304 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.31128 269.7
[M+Na]+ 743.29322 271.5
[M-H]- 719.29672 274.1
[M+NH4]+ 738.33782 273.9
[M+K]+ 759.26716 280.1
[M+H-H2O]+ 703.30126 258.6
[M+HCOO]- 765.30220 274.5
[M+CH3COO]- 779.31785 288.7
[M+Na-2H]- 741.27867 290.4
[M]+ 720.30345 300.2
[M]- 720.30455 300.2
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.