CID 15956064

Chembl376944

Structural Information

Molecular Formula
C34H42N2O10S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OCCC2=CSC=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/C34H42N2O10S2/c1-22(2)17-36(48(39,40)26-7-8-30-31(16-26)45-21-44-30)18-29(37)28(35-34(38)46-32-19-43-33-27(32)10-13-42-33)15-23-3-5-25(6-4-23)41-12-9-24-11-14-47-20-24/h3-8,11,14,16,20,22,27-29,32-33,37H,9-10,12-13,15,17-19,21H2,1-2H3,(H,35,38)/t27-,28-,29+,32-,33+/m0/s1
InChIKey
GXBOBKYFFLZPEB-MSUBEGKCSA-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-(2-thiophen-3-ylethoxy)phenyl]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

702.2281 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.23538 253.0
[M+Na]+ 725.21732 250.5
[M-H]- 701.22082 268.3
[M+NH4]+ 720.26192 254.7
[M+K]+ 741.19126 257.3
[M+H-H2O]+ 685.22536 255.3
[M+HCOO]- 747.22630 257.0
[M+CH3COO]- 761.24195 272.2
[M+Na-2H]- 723.20277 250.0
[M]+ 702.22755 264.2
[M]- 702.22865 264.2
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.