CID 59605

Fc 644/a

Structural Information

Molecular Formula
C28H33N2O2
SMILES
C[N+]1(CCN(CC1)C(COC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4)C
InChI
InChI=1S/C28H33N2O2/c1-30(2)20-18-29(19-21-30)26(23-12-6-3-7-13-23)22-32-28(31)27(24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,26-27H,18-22H2,1-2H3/q+1
InChIKey
CKKDXEPBSIZEJU-UHFFFAOYSA-N
Compound name
[2-(4,4-dimethylpiperazin-4-ium-1-yl)-2-phenylethyl] 2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.2542 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.26148 211.7
[M+Na]+ 452.24342 211.8
[M-H]- 428.24692 219.1
[M+NH4]+ 447.28802 218.1
[M+K]+ 468.21736 200.5
[M+H-H2O]+ 412.25146 200.6
[M+HCOO]- 474.25240 223.3
[M+CH3COO]- 488.26805 220.7
[M+Na-2H]- 450.22887 212.7
[M]+ 429.25365 205.4
[M]- 429.25475 205.4
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.