CID 6321081

Chembl365909

Structural Information

Molecular Formula
C34H48N4O11S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OCCCCNC(=O)NC)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(37-34(41)49-31-20-46-32-26(31)12-15-45-32)16-23-6-8-24(9-7-23)44-14-5-4-13-36-33(40)35-3/h6-11,17,22,26-28,31-32,39H,4-5,12-16,18-21H2,1-3H3,(H,37,41)(H2,35,36,40)/t26-,27-,28+,31-,32+/m0/s1
InChIKey
FCISWJSJPCZXOE-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-[4-(methylcarbamoylamino)butoxy]phenyl]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

720.304 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.31128 270.6
[M+Na]+ 743.29322 272.4
[M-H]- 719.29672 274.0
[M+NH4]+ 738.33782 274.5
[M+K]+ 759.26716 281.9
[M+H-H2O]+ 703.30126 259.6
[M+HCOO]- 765.30220 275.1
[M+CH3COO]- 779.31785 286.3
[M+Na-2H]- 741.27867 290.3
[M]+ 720.30345 298.7
[M]- 720.30455 298.7
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.