CID 6321087

Chembl189179

Structural Information

Molecular Formula
C33H47N3O12S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OCCCCNS(=O)(=O)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/C33H47N3O12S2/c1-22(2)18-36(50(41,42)25-10-11-29-30(17-25)47-21-46-29)19-28(37)27(35-33(38)48-31-20-45-32-26(31)12-15-44-32)16-23-6-8-24(9-7-23)43-14-5-4-13-34-49(3,39)40/h6-11,17,22,26-28,31-32,34,37H,4-5,12-16,18-21H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1
InChIKey
DHXWMFFGACIGJZ-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-(methanesulfonamido)butoxy]phenyl]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

741.26013 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.26741 263.7
[M+Na]+ 764.24935 268.1
[M-H]- 740.25285 267.8
[M+NH4]+ 759.29395 268.4
[M+K]+ 780.22329 274.4
[M+H-H2O]+ 724.25739 254.2
[M+HCOO]- 786.25833 269.2
[M+CH3COO]- 800.27398 283.2
[M+Na-2H]- 762.23480 280.8
[M]+ 741.25958 292.0
[M]- 741.26068 292.0
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.