CID 3041818

58576-40-2

Structural Information

Molecular Formula
C40H74N2O8
SMILES
CC(C)C(C(C)O)(C(=O)OCC1CC[N+]2(C1CCC2)CCCCCCCCCC[N+]34CCCC3C(CC4)COC(=O)C(C(C)C)(C(C)O)O)O
InChI
InChI=1S/C40H74N2O8/c1-29(2)39(47,31(5)43)37(45)49-27-33-19-25-41(23-15-17-35(33)41)21-13-11-9-7-8-10-12-14-22-42-24-16-18-36(42)34(20-26-42)28-50-38(46)40(48,30(3)4)32(6)44/h29-36,43-44,47-48H,7-28H2,1-6H3/q+2
InChIKey
WSYMCUAHCSDLSN-UHFFFAOYSA-N
Compound name
[4-[10-[1-[[2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoyl]oxymethyl]-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 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.5445 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.55178 276.7
[M+Na]+ 733.53372 266.6
[M-H]- 709.53722 273.9
[M+NH4]+ 728.57832 267.6
[M+K]+ 749.50766 255.4
[M+H-H2O]+ 693.54176 280.4
[M+HCOO]- 755.54270 270.7
[M+CH3COO]- 769.55835 253.7
[M+Na-2H]- 731.51917 270.5
[M]+ 710.54395 273.3
[M]- 710.54505 273.3
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.