CID 455656

Chembl69670

Structural Information

Molecular Formula
C33H40N4O5S
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=C6N)C
InChI
InChI=1S/C33H40N4O5S/c1-22-5-4-6-29(34)32(22)33(38)35-15-13-26(14-16-35)36-17-18-37(23(2)20-36)24(3)25-7-9-27(10-8-25)43(39,40)28-11-12-30-31(19-28)42-21-41-30/h4-12,19,23-24,26H,13-18,20-21,34H2,1-3H3/t23-,24-/m0/s1
InChIKey
RAKTXXNBDRXTAX-ZEQRLZLVSA-N
Compound name
(2-amino-6-methylphenyl)-[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

604.2719 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.27918 243.7
[M+Na]+ 627.26112 245.1
[M-H]- 603.26462 255.0
[M+NH4]+ 622.30572 240.7
[M+K]+ 643.23506 241.8
[M+H-H2O]+ 587.26916 232.4
[M+HCOO]- 649.27010 243.9
[M+CH3COO]- 663.28575 246.5
[M+Na-2H]- 625.24657 236.8
[M]+ 604.27135 240.4
[M]- 604.27245 240.4
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.