CID 456339

Chembl112299

Structural Information

Molecular Formula
C28H39N3O4S
SMILES
C[C@H]1CN(CCN1[C@@H](C)C2=CC=C(C=C2)S(=O)(=O)C)C3(CCN(CC3)C(=O)C4=C(C=CC=C4O)C)C
InChI
InChI=1S/C28H39N3O4S/c1-20-7-6-8-25(32)26(20)27(33)29-15-13-28(4,14-16-29)30-17-18-31(21(2)19-30)22(3)23-9-11-24(12-10-23)36(5,34)35/h6-12,21-22,32H,13-19H2,1-5H3/t21-,22-/m0/s1
InChIKey
DCQTZTFWQIEXHS-VXKWHMMOSA-N
Compound name
(2-hydroxy-6-methylphenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-(4-methylsulfonylphenyl)ethyl]piperazin-1-yl]piperidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

513.2661 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.27338 223.1
[M+Na]+ 536.25532 225.6
[M-H]- 512.25882 228.5
[M+NH4]+ 531.29992 226.2
[M+K]+ 552.22926 220.2
[M+H-H2O]+ 496.26336 212.2
[M+HCOO]- 558.26430 224.0
[M+CH3COO]- 572.27995 241.5
[M+Na-2H]- 534.24077 218.0
[M]+ 513.26555 219.8
[M]- 513.26665 219.8
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.