CID 15956065

Chembl380593

Structural Information

Molecular Formula
C32H41N5O10S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OCCN2C=NC=N2)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/C32H41N5O10S/c1-21(2)15-37(48(40,41)24-7-8-28-29(14-24)46-20-45-28)16-27(38)26(35-32(39)47-30-17-44-31-25(30)9-11-43-31)13-22-3-5-23(6-4-22)42-12-10-36-19-33-18-34-36/h3-8,14,18-19,21,25-27,30-31,38H,9-13,15-17,20H2,1-2H3,(H,35,39)/t25-,26-,27+,30-,31+/m0/s1
InChIKey
CYJGANUFOBOJPB-JIPUOCAHSA-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-(1,2,4-triazol-1-yl)ethoxy]phenyl]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

687.2574 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.26468 243.1
[M+Na]+ 710.24662 246.7
[M-H]- 686.25012 243.3
[M+NH4]+ 705.29122 246.2
[M+K]+ 726.22056 254.0
[M+H-H2O]+ 670.25466 231.2
[M+HCOO]- 732.25560 247.4
[M+CH3COO]- 746.27125 271.7
[M+Na-2H]- 708.23207 248.6
[M]+ 687.25685 266.1
[M]- 687.25795 266.1
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.