CID 169060

4-terphenylhemicholinium 3

Structural Information

Molecular Formula
C30H38N2O4
SMILES
C[N+]1(CCOC(C1)(C2=CC=C(C=C2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5(C[N+](CCO5)(C)C)O)O)C
InChI
InChI=1S/C30H38N2O4/c1-31(2)17-19-35-29(33,21-31)27-13-9-25(10-14-27)23-5-7-24(8-6-23)26-11-15-28(16-12-26)30(34)22-32(3,4)18-20-36-30/h5-16,33-34H,17-22H2,1-4H3/q+2
InChIKey
SZULZDKDFLRZCM-UHFFFAOYSA-N
Compound name
2-[4-[4-[4-(2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl)phenyl]phenyl]phenyl]-4,4-dimethylmorpholin-4-ium-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

490.28317 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.290446 224.9
[M+Na]+ 513.272388 228.7
[M-H]- 489.275894 235.5
[M+NH4]+ 508.316993 231.4
[M+K]+ 529.246328 215.2
[M+H-H2O]+ 473.280430 215.0
[M+HCOO]- 535.281371 230.6
[M+CH3COO]- 549.297021 220.7
[M+Na-2H]- 511.257836 230.3
[M]+ 490.28262142 217.8
[M]- 490.28371858 217.8
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.