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 256.6
[M+Na]+ 789.52358 261.5
[M+NH4]+ 784.56818 263.8
[M+K]+ 805.49752 265.5
[M-H]- 765.52708 254.4
[M+Na-2H]- 787.50903 249.3
[M]+ 766.53381 258.5
[M]- 766.53491 258.5
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.