CID 3585

Hemicholinium

Structural Information

Molecular Formula
C24H34N2O4
SMILES
C[N+]1(CCOC(C1)(C2=CC=C(C=C2)C3=CC=C(C=C3)C4(C[N+](CCO4)(C)C)O)O)C
InChI
InChI=1S/C24H34N2O4/c1-25(2)13-15-29-23(27,17-25)21-9-5-19(6-10-21)20-7-11-22(12-8-20)24(28)18-26(3,4)14-16-30-24/h5-12,27-28H,13-18H2,1-4H3/q+2
InChIKey
JIWUESGGKYLPPG-UHFFFAOYSA-N
Compound name
2-[4-[4-(2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl)phenyl]phenyl]-4,4-dimethylmorpholin-4-ium-2-ol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1059
References

423
Patents

414.25186 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.25914 200.7
[M+Na]+ 437.24108 205.3
[M-H]- 413.24458 208.9
[M+NH4]+ 432.28568 210.9
[M+K]+ 453.21502 192.8
[M+H-H2O]+ 397.24912 194.2
[M+HCOO]- 459.25006 207.7
[M+CH3COO]- 473.26571 206.0
[M+Na-2H]- 435.22653 208.7
[M]+ 414.25131 194.1
[M]- 414.25241 194.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe