CID 3047096

62913-13-7

Structural Information

Molecular Formula
C36H62N2O4
SMILES
CC(=CC(=O)OC[C@@H]1CC[N+]2([C@@H]1CCC2)CCCCCCCCCC[N+]34CCC[C@@H]3[C@@H](CC4)COC(=O)C=C(C)C)C
InChI
InChI=1S/C36H62N2O4/c1-29(2)25-35(39)41-27-31-17-23-37(21-13-15-33(31)37)19-11-9-7-5-6-8-10-12-20-38-22-14-16-34(38)32(18-24-38)28-42-36(40)26-30(3)4/h25-26,31-34H,5-24,27-28H2,1-4H3/q+2/t31-,32-,33+,34+,37?,38?/m0/s1
InChIKey
VFSDGMFVTACUKK-KYXFLICESA-N
Compound name
[(1R,8R)-4-[10-[(1R,8R)-1-(3-methylbut-2-enoyloxymethyl)-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 3-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.47095 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.47823 263.6
[M+Na]+ 609.46017 258.9
[M-H]- 585.46367 265.8
[M+NH4]+ 604.50477 275.4
[M+K]+ 625.43411 243.0
[M+H-H2O]+ 569.46821 261.7
[M+HCOO]- 631.46915 267.9
[M+CH3COO]- 645.48480 240.7
[M+Na-2H]- 607.44562 252.3
[M]+ 586.47040 260.3
[M]- 586.47150 260.3
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.