CID 455657

Chembl69642

Structural Information

Molecular Formula
C32H37ClN4O5S
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=C6Cl)N
InChI
InChI=1S/C32H37ClN4O5S/c1-21-19-36(24-12-14-35(15-13-24)32(38)31-27(33)4-3-5-28(31)34)16-17-37(21)22(2)23-6-8-25(9-7-23)43(39,40)26-10-11-29-30(18-26)42-20-41-29/h3-11,18,21-22,24H,12-17,19-20,34H2,1-2H3/t21-,22-/m0/s1
InChIKey
SWXHHKZYRFCOPH-VXKWHMMOSA-N
Compound name
(2-amino-6-chlorophenyl)-[4-[(3S)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

624.21735 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.22463 245.9
[M+Na]+ 647.20657 248.3
[M-H]- 623.21007 257.5
[M+NH4]+ 642.25117 243.2
[M+K]+ 663.18051 244.7
[M+H-H2O]+ 607.21461 235.0
[M+HCOO]- 669.21555 242.1
[M+CH3COO]- 683.23120 248.8
[M+Na-2H]- 645.19202 239.1
[M]+ 624.21680 245.0
[M]- 624.21790 245.0
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.