CID 3047080

Dtxsid20978712

Structural Information

Molecular Formula
C39H72N2O8
SMILES
CC(C)C(C(C)O)(C(=O)OCC1CC[N+]2(C1CCC2)CCCCCCCCC[N+]34CCCC3C(CC4)COC(=O)C(C(C)C)(C(C)O)O)O
InChI
InChI=1S/C39H72N2O8/c1-28(2)38(46,30(5)42)36(44)48-26-32-18-24-40(22-14-16-34(32)40)20-12-10-8-7-9-11-13-21-41-23-15-17-35(41)33(19-25-41)27-49-37(45)39(47,29(3)4)31(6)43/h28-35,42-43,46-47H,7-27H2,1-6H3/q+2
InChIKey
KLDXJGYHISVOPE-UHFFFAOYSA-N
Compound name
[4-[9-[1-[[2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]nonyl]-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

696.5289 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.53618 272.9
[M+Na]+ 719.51812 263.3
[M-H]- 695.52162 270.3
[M+NH4]+ 714.56272 264.5
[M+K]+ 735.49206 252.2
[M+H-H2O]+ 679.52616 276.7
[M+HCOO]- 741.52710 266.2
[M+CH3COO]- 755.54275 251.2
[M+Na-2H]- 717.50357 267.1
[M]+ 696.52835 269.2
[M]- 696.52945 269.2
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.