CID 3047147

Trachelanthamidinium, 4,4'-decamethylenebis-, dibromide, diacetate

Structural Information

Molecular Formula
C30H54N2O4
SMILES
CC(=O)OC[C@@H]1CC[N+]2([C@H]1CCC2)CCCCCCCCCC[N+]34CCC[C@H]3[C@@H](CC4)COC(=O)C
InChI
InChI=1S/C30H54N2O4/c1-25(33)35-23-27-15-21-31(19-11-13-29(27)31)17-9-7-5-3-4-6-8-10-18-32-20-12-14-30(32)28(16-22-32)24-36-26(2)34/h27-30H,3-24H2,1-2H3/q+2/t27-,28-,29-,30-,31?,32?/m0/s1
InChIKey
HZALQLNKUOKHRM-MLQGNBROSA-N
Compound name
[(1R,8S)-4-[10-[(1R,8S)-1-(acetyloxymethyl)-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]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.40836 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.41564 239.3
[M+Na]+ 529.39758 237.2
[M-H]- 505.40108 242.4
[M+NH4]+ 524.44218 254.5
[M+K]+ 545.37152 222.4
[M+H-H2O]+ 489.40562 237.1
[M+HCOO]- 551.40656 247.3
[M+CH3COO]- 565.42221 226.5
[M+Na-2H]- 527.38303 232.7
[M]+ 506.40781 237.0
[M]- 506.40891 237.0
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.