CID 6321072

Chembl186058

Structural Information

Molecular Formula
C32H45N3O10S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OCCCCN)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/C32H45N3O10S/c1-21(2)17-35(46(38,39)24-9-10-28-29(16-24)44-20-43-28)18-27(36)26(15-22-5-7-23(8-6-22)40-13-4-3-12-33)34-32(37)45-30-19-42-31-25(30)11-14-41-31/h5-10,16,21,25-27,30-31,36H,3-4,11-15,17-20,33H2,1-2H3,(H,34,37)/t25-,26-,27+,30-,31+/m0/s1
InChIKey
JWNSHYKWAORHJT-JIPUOCAHSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-(4-aminobutoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

663.2826 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.28988 250.3
[M+Na]+ 686.27182 245.7
[M-H]- 662.27532 261.5
[M+NH4]+ 681.31642 250.3
[M+K]+ 702.24576 251.8
[M+H-H2O]+ 646.27986 247.7
[M+HCOO]- 708.28080 256.2
[M+CH3COO]- 722.29645 273.9
[M+Na-2H]- 684.25727 278.5
[M]+ 663.28205 286.6
[M]- 663.28315 286.6
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

patents stripe