CID 159877

Diplacin

Structural Information

Molecular Formula
C26H42N2O6
SMILES
C1C[N+]2(CCC(C2C1CO)O)CCOC3=CC(=CC=C3)OCC[N+]45CCC(C4C(CC5)O)CO
InChI
InChI=1S/C26H42N2O6/c29-17-19-4-8-27(10-6-23(31)25(19)27)12-14-33-21-2-1-3-22(16-21)34-15-13-28-9-5-20(18-30)26(28)24(32)7-11-28/h1-3,16,19-20,23-26,29-32H,4-15,17-18H2/q+2
InChIKey
WIRNWOQFWZZVOG-UHFFFAOYSA-N
Compound name
4-[2-[3-[2-[1-hydroxy-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]ethoxy]phenoxy]ethyl]-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

1
Patents

478.3043 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.31158 210.4
[M+Na]+ 501.29352 217.5
[M+NH4]+ 496.33812 219.9
[M+K]+ 517.26746 217.9
[M-H]- 477.29702 213.8
[M+Na-2H]- 499.27897 212.2
[M]+ 478.30375 212.7
[M]- 478.30485 212.7
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.