CID 6321084

Chembl365038

Structural Information

Molecular Formula
C35H50N4O11S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OCCCCNC(=O)N(C)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/C35H50N4O11S/c1-23(2)19-39(51(43,44)26-11-12-30-31(18-26)49-22-48-30)20-29(40)28(37-35(42)50-32-21-47-33-27(32)13-16-46-33)17-24-7-9-25(10-8-24)45-15-6-5-14-36-34(41)38(3)4/h7-12,18,23,27-29,32-33,40H,5-6,13-17,19-22H2,1-4H3,(H,36,41)(H,37,42)/t27-,28-,29+,32-,33+/m0/s1
InChIKey
BKTCVOKFYZALLN-MSUBEGKCSA-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]-1-[4-[4-(dimethylcarbamoylamino)butoxy]phenyl]-3-hydroxybutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

734.3197 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.32698 272.4
[M+Na]+ 757.30892 274.2
[M-H]- 733.31242 276.8
[M+NH4]+ 752.35352 276.6
[M+K]+ 773.28286 282.6
[M+H-H2O]+ 717.31696 261.2
[M+HCOO]- 779.31790 277.1
[M+CH3COO]- 793.33355 291.2
[M+Na-2H]- 755.29437 293.1
[M]+ 734.31915 302.9
[M]- 734.32025 302.9
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.