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]+ 430.261476 211.7
[M+Na]+ 452.243418 211.8
[M-H]- 428.246924 219.1
[M+NH4]+ 447.288023 218.1
[M+K]+ 468.217358 200.5
[M+H-H2O]+ 412.251460 200.6
[M+HCOO]- 474.252401 223.3
[M+CH3COO]- 488.268051 220.7
[M+Na-2H]- 450.228866 212.7
[M]+ 429.25365142 205.4
[M]- 429.25474858 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.