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 216.9
[M+Na]+ 501.29352 217.8
[M-H]- 477.29702 220.7
[M+NH4]+ 496.33812 231.1
[M+K]+ 517.26746 202.0
[M+H-H2O]+ 461.30156 216.3
[M+HCOO]- 523.30250 223.8
[M+CH3COO]- 537.31815 211.8
[M+Na-2H]- 499.27897 214.8
[M]+ 478.30375 211.7
[M]- 478.30485 211.7
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.