CID 11842633

Velusetrag

Structural Information

Molecular Formula
C25H36N4O5S
SMILES
CC(C)N1C2=CC=CC=C2C=C(C1=O)C(=O)NC3C[C@H]4CC[C@@H](C3)N4C[C@H](CN(C)S(=O)(=O)C)O
InChI
InChI=1S/C25H36N4O5S/c1-16(2)29-23-8-6-5-7-17(23)11-22(25(29)32)24(31)26-18-12-19-9-10-20(13-18)28(19)15-21(30)14-27(3)35(4,33)34/h5-8,11,16,18-21,30H,9-10,12-15H2,1-4H3,(H,26,31)/t18?,19-,20+,21-/m0/s1
InChIKey
HXLOHDZQBKCUCR-VTHDOGFWSA-N
Compound name
N-[(1S,5R)-8-[(2R)-2-hydroxy-3-[methyl(methylsulfonyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

22
References

299
Patents

504.24063 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.24791 213.6
[M+Na]+ 527.22985 219.2
[M+NH4]+ 522.27445 217.3
[M+K]+ 543.20379 216.7
[M-H]- 503.23335 213.3
[M+Na-2H]- 525.21530 213.2
[M]+ 504.24008 214.2
[M]- 504.24118 214.2
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

patents stripe