CID 456293

Chembl70010

Structural Information

Molecular Formula
C34H41N3O5S
SMILES
C[C@H]1CN(CCN1[C@@H](C)C2=CC=C(C=C2)S(=O)(=O)C3=CC4=C(C=C3)OCO4)C5CCN(CC5)C(=O)C6=C(C=CC=C6C)C
InChI
InChI=1S/C34H41N3O5S/c1-23-6-5-7-24(2)33(23)34(38)35-16-14-28(15-17-35)36-18-19-37(25(3)21-36)26(4)27-8-10-29(11-9-27)43(39,40)30-12-13-31-32(20-30)42-22-41-31/h5-13,20,25-26,28H,14-19,21-22H2,1-4H3/t25-,26-/m0/s1
InChIKey
UUUTYZGDRKVSOB-UIOOFZCWSA-N
Compound name
[4-[(3S)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2,6-dimethylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

603.2767 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.28398 244.9
[M+Na]+ 626.26592 246.8
[M-H]- 602.26942 256.7
[M+NH4]+ 621.31052 242.5
[M+K]+ 642.23986 243.6
[M+H-H2O]+ 586.27396 233.4
[M+HCOO]- 648.27490 244.4
[M+CH3COO]- 662.29055 248.0
[M+Na-2H]- 624.25137 237.0
[M]+ 603.27615 243.2
[M]- 603.27725 243.2
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.