CID 3047082

62913-06-8

Structural Information

Molecular Formula
C38H70N2O8
SMILES
CC(C)C(C(C)O)(C(=O)OCC1CC[N+]2(C1CCC2)CCCCCCCC[N+]34CCCC3C(CC4)COC(=O)C(C(C)C)(C(C)O)O)O
InChI
InChI=1S/C38H70N2O8/c1-27(2)37(45,29(5)41)35(43)47-25-31-17-23-39(21-13-15-33(31)39)19-11-9-7-8-10-12-20-40-22-14-16-34(40)32(18-24-40)26-48-36(44)38(46,28(3)4)30(6)42/h27-34,41-42,45-46H,7-26H2,1-6H3/q+2
InChIKey
RCEMPKAETWHLRQ-UHFFFAOYSA-N
Compound name
[4-[8-[1-[[2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]octyl]-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

682.51324 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.52052 269.0
[M+Na]+ 705.50246 259.8
[M-H]- 681.50596 266.6
[M+NH4]+ 700.54706 274.3
[M+K]+ 721.47640 248.9
[M+H-H2O]+ 665.51050 272.9
[M+HCOO]- 727.51144 262.7
[M+CH3COO]- 741.52709 248.7
[M+Na-2H]- 703.48791 263.6
[M]+ 682.51269 265.1
[M]- 682.51379 265.1
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.