CID 467084

Chembl288836

Structural Information

Molecular Formula
C31H45N3O6S
SMILES
CC(C)CCN(C[C@H]([C@@H]1CC2=CC=C(C=C2)OCCCCC(=O)N[C@H](C(=O)N1)C(C)C)O)S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C31H45N3O6S/c1-22(2)17-18-34(41(38,39)26-10-6-5-7-11-26)21-28(35)27-20-24-13-15-25(16-14-24)40-19-9-8-12-29(36)33-30(23(3)4)31(37)32-27/h5-7,10-11,13-16,22-23,27-28,30,35H,8-9,12,17-21H2,1-4H3,(H,32,37)(H,33,36)/t27-,28+,30-/m0/s1
InChIKey
FMROKUKFSAXFKK-LXQNXJGFSA-N
Compound name
N-[(2R)-2-[(9S,12S)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-2-hydroxyethyl]-N-(3-methylbutyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

587.3029 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.31018 246.0
[M+Na]+ 610.29212 237.1
[M-H]- 586.29562 224.5
[M+NH4]+ 605.33672 245.5
[M+K]+ 626.26606 240.6
[M+H-H2O]+ 570.30016 247.4
[M+HCOO]- 632.30110 229.6
[M+CH3COO]- 646.31675 240.0
[M+Na-2H]- 608.27757 250.5
[M]+ 587.30235 247.4
[M]- 587.30345 247.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.