CID 55560

Acetic acid, (2,4,6-trimethylphenoxy)-, 1,4-piperazinediyldi-3,1-propanediyl ester, dihydrochloride

Structural Information

Molecular Formula
C32H46N2O6
SMILES
CC1=CC(=C(C(=C1)C)OCC(=O)OCCCN2CCN(CC2)CCCOC(=O)COC3=C(C=C(C=C3C)C)C)C
InChI
InChI=1S/C32H46N2O6/c1-23-17-25(3)31(26(4)18-23)39-21-29(35)37-15-7-9-33-11-13-34(14-12-33)10-8-16-38-30(36)22-40-32-27(5)19-24(2)20-28(32)6/h17-20H,7-16,21-22H2,1-6H3
InChIKey
XIPHCJDAKYPBKT-UHFFFAOYSA-N
Compound name
3-[4-[3-[2-(2,4,6-trimethylphenoxy)acetyl]oxypropyl]piperazin-1-yl]propyl 2-(2,4,6-trimethylphenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.3356 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.34288 241.2
[M+Na]+ 577.32482 243.2
[M-H]- 553.32832 246.4
[M+NH4]+ 572.36942 242.8
[M+K]+ 593.29876 239.5
[M+H-H2O]+ 537.33286 228.3
[M+HCOO]- 599.33380 252.8
[M+CH3COO]- 613.34945 256.9
[M+Na-2H]- 575.31027 232.8
[M]+ 554.33505 248.8
[M]- 554.33615 248.8
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.