CID 3047145

1h-pyrrolizinium, 4,4'-(1,10-decamethylene)bis(hexahydro-1-hydroxymethyl-, dibromide, (1r-cis)-

Structural Information

Molecular Formula
C26H50N2O2
SMILES
C1C[C@H]2[C@@H](CC[N+]2(C1)CCCCCCCCCC[N+]34CCC[C@H]3[C@@H](CC4)CO)CO
InChI
InChI=1S/C26H50N2O2/c29-21-23-13-19-27(17-9-11-25(23)27)15-7-5-3-1-2-4-6-8-16-28-18-10-12-26(28)24(22-30)14-20-28/h23-26,29-30H,1-22H2/q+2/t23-,24-,25-,26-,27?,28?/m0/s1
InChIKey
SDYQWERNUIKHGQ-JUZYZBBFSA-N
Compound name
[(1R,8S)-4-[10-[(1R,8S)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]decyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.38724 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.39452 215.2
[M+Na]+ 445.37646 214.6
[M-H]- 421.37996 216.4
[M+NH4]+ 440.42106 232.9
[M+K]+ 461.35040 198.1
[M+H-H2O]+ 405.38450 213.0
[M+HCOO]- 467.38544 223.2
[M+CH3COO]- 481.40109 209.2
[M+Na-2H]- 443.36191 211.3
[M]+ 422.38669 208.7
[M]- 422.38779 208.7
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.