CID 15956058

Chembl379982

Structural Information

Molecular Formula
C39H49N3O10S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OC2=CC=C(C=C2)CN3CCCC3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)S(=O)(=O)C6=CC7=C(C=C6)OCO7
InChI
InChI=1S/C39H49N3O10S/c1-26(2)21-42(53(45,46)31-13-14-35-36(20-31)50-25-49-35)23-34(43)33(40-39(44)52-37-24-48-38-32(37)15-18-47-38)19-27-5-9-29(10-6-27)51-30-11-7-28(8-12-30)22-41-16-3-4-17-41/h5-14,20,26,32-34,37-38,43H,3-4,15-19,21-25H2,1-2H3,(H,40,44)/t32-,33-,34+,37-,38+/m0/s1
InChIKey
ISGKLRIGAVKTOL-LZJGKGRYSA-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-(pyrrolidin-1-ylmethyl)phenoxy]phenyl]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

751.31384 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.32112 267.6
[M+Na]+ 774.30306 272.3
[M-H]- 750.30656 271.6
[M+NH4]+ 769.34766 272.1
[M+K]+ 790.27700 281.1
[M+H-H2O]+ 734.31110 255.2
[M+HCOO]- 796.31204 272.8
[M+CH3COO]- 810.32769 275.6
[M+Na-2H]- 772.28851 278.7
[M]+ 751.31329 294.4
[M]- 751.31439 294.4
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.