CID 484579

Chembl113042

Structural Information

Molecular Formula
C27H37ClN4O3S
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=C4Cl)N)C
InChI
InChI=1S/C27H37ClN4O3S/c1-19-18-31(16-17-32(19)20(2)21-8-10-22(11-9-21)36(4,34)35)27(3)12-14-30(15-13-27)26(33)25-23(28)6-5-7-24(25)29/h5-11,19-20H,12-18,29H2,1-4H3/t19-,20-/m0/s1
InChIKey
NIQFKQNWLGIKCV-PMACEKPBSA-N
Compound name
(2-amino-6-chlorophenyl)-[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

532.2275 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.23478 224.8
[M+Na]+ 555.21672 228.2
[M-H]- 531.22022 231.2
[M+NH4]+ 550.26132 228.3
[M+K]+ 571.19066 221.7
[M+H-H2O]+ 515.22476 214.2
[M+HCOO]- 577.22570 223.4
[M+CH3COO]- 591.24135 246.6
[M+Na-2H]- 553.20217 220.0
[M]+ 532.22695 222.4
[M]- 532.22805 222.4
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.