CID 3047102

Heliotrinium, 4,4'-decamethylenebis-, dibromide

Structural Information

Molecular Formula
C42H74N2O10
SMILES
CC(C)C(C(C)OC)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)CCCCCCCCCC[N+]34CCC(C3C(=CC4)COC(=O)C(C(C)C)(C(C)OC)O)O)O
InChI
InChI=1S/C42H74N2O10/c1-29(2)41(49,31(5)51-7)39(47)53-27-33-17-23-43(25-19-35(45)37(33)43)21-15-13-11-9-10-12-14-16-22-44-24-18-34(38(44)36(46)20-26-44)28-54-40(48)42(50,30(3)4)32(6)52-8/h17-18,29-32,35-38,45-46,49-50H,9-16,19-28H2,1-8H3/q+2
InChIKey
NXJMASGSTGCWMH-UHFFFAOYSA-N
Compound name
[7-hydroxy-4-[10-[1-hydroxy-7-[[2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoyl]oxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-4-yl]decyl]-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

766.53436 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.54164 266.4
[M+Na]+ 789.52358 276.3
[M-H]- 765.52708 268.5
[M+NH4]+ 784.56818 275.5
[M+K]+ 805.49752 269.1
[M+H-H2O]+ 749.53162 289.0
[M+HCOO]- 811.53256 275.5
[M+CH3COO]- 825.54821 263.8
[M+Na-2H]- 787.50903 264.2
[M]+ 766.53381 266.2
[M]- 766.53491 266.2
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.