CID 3070649

86758-80-7

Structural Information

Molecular Formula
C32H48N4O4
SMILES
CC1=CC(=C(C(=C1)C)OCC(=O)NCCCN2CCN(CC2)CCCNC(=O)COC3=C(C=C(C=C3C)C)C)C
InChI
InChI=1S/C32H48N4O4/c1-23-17-25(3)31(26(4)18-23)39-21-29(37)33-9-7-11-35-13-15-36(16-14-35)12-8-10-34-30(38)22-40-32-27(5)19-24(2)20-28(32)6/h17-20H,7-16,21-22H2,1-6H3,(H,33,37)(H,34,38)
InChIKey
NTUVLJAVUMCWKZ-UHFFFAOYSA-N
Compound name
2-(2,4,6-trimethylphenoxy)-N-[3-[4-[3-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]propyl]piperazin-1-yl]propyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.36755 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.37483 243.9
[M+Na]+ 575.35677 244.6
[M-H]- 551.36027 249.0
[M+NH4]+ 570.40137 245.2
[M+K]+ 591.33071 239.6
[M+H-H2O]+ 535.36481 230.9
[M+HCOO]- 597.36575 257.3
[M+CH3COO]- 611.38140 263.5
[M+Na-2H]- 573.34222 236.5
[M]+ 552.36700 247.4
[M]- 552.36810 247.4
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.