CID 6321080

Chembl361726

Structural Information

Molecular Formula
C33H46N4O11S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OCCCNC(=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/C33H46N4O11S/c1-21(2)17-37(49(41,42)24-9-10-28-29(16-24)47-20-46-28)18-27(38)26(36-33(40)48-30-19-45-31-25(30)11-14-44-31)15-22-5-7-23(8-6-22)43-13-4-12-35-32(39)34-3/h5-10,16,21,25-27,30-31,38H,4,11-15,17-20H2,1-3H3,(H,36,40)(H2,34,35,39)/t25-,26-,27+,30-,31+/m0/s1
InChIKey
NZCIUEJVCGLXFL-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-[3-(methylcarbamoylamino)propoxy]phenyl]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

706.2884 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.29568 267.9
[M+Na]+ 729.27762 269.7
[M-H]- 705.28112 271.3
[M+NH4]+ 724.32222 271.8
[M+K]+ 745.25156 279.3
[M+H-H2O]+ 689.28566 257.0
[M+HCOO]- 751.28660 272.5
[M+CH3COO]- 765.30225 283.8
[M+Na-2H]- 727.26307 287.5
[M]+ 706.28785 295.9
[M]- 706.28895 295.9
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.