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]+ 491.29045 224.9
[M+Na]+ 513.27239 228.7
[M-H]- 489.27589 235.5
[M+NH4]+ 508.31699 231.4
[M+K]+ 529.24633 215.2
[M+H-H2O]+ 473.28043 215.0
[M+HCOO]- 535.28137 230.6
[M+CH3COO]- 549.29702 220.7
[M+Na-2H]- 511.25784 230.3
[M]+ 490.28262 217.8
[M]- 490.28372 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.