CID 54666611

Chebi:126089

Structural Information

Molecular Formula
C26H35N3O4S
SMILES
CCS(=O)(=O)N1CCCCN2[C@@H](C1)[C@@H]([C@@H]2CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C(=O)N(C)C
InChI
InChI=1S/C26H35N3O4S/c1-4-34(32,33)28-15-5-6-16-29-23(17-28)25(24(29)18-30)21-11-7-19(8-12-21)20-9-13-22(14-10-20)26(31)27(2)3/h7-14,23-25,30H,4-6,15-18H2,1-3H3/t23-,24-,25-/m0/s1
InChIKey
XKMPVOSJABXCIB-SDHOMARFSA-N
Compound name
4-[4-[(8R,9S,10R)-6-ethylsulfonyl-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

485.23483 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.24211 177.5
[M+Na]+ 508.22405 179.3
[M+NH4]+ 503.26865 177.9
[M+K]+ 524.19799 178.2
[M-H]- 484.22755 177.6
[M+Na-2H]- 506.20950 178.6
[M]+ 485.23428 177.4
[M]- 485.23538 177.4
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.