CID 3047088

Lindelofidinium, 4,4'-(1,10-decamethylene)bis-, dibromide, dibenzoate

Structural Information

Molecular Formula
C40H58N2O4
SMILES
C1C[C@@H]2[C@@H](CC[N+]2(C1)CCCCCCCCCC[N+]34CCC[C@@H]3[C@@H](CC4)COC(=O)C5=CC=CC=C5)COC(=O)C6=CC=CC=C6
InChI
InChI=1S/C40H58N2O4/c43-39(33-17-9-7-10-18-33)45-31-35-23-29-41(27-15-21-37(35)41)25-13-5-3-1-2-4-6-14-26-42-28-16-22-38(42)36(24-30-42)32-46-40(44)34-19-11-8-12-20-34/h7-12,17-20,35-38H,1-6,13-16,21-32H2/q+2/t35-,36-,37+,38+,41?,42?/m0/s1
InChIKey
ZENOXMRMTKLZGC-PPSKUZQSSA-N
Compound name
[(1R,8R)-4-[10-[(1R,8R)-1-(benzoyloxymethyl)-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 benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.43964 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.44692 268.9
[M+Na]+ 653.42886 263.8
[M-H]- 629.43236 277.4
[M+NH4]+ 648.47346 277.6
[M+K]+ 669.40280 247.0
[M+H-H2O]+ 613.43690 262.3
[M+HCOO]- 675.43784 275.6
[M+CH3COO]- 689.45349 245.7
[M+Na-2H]- 651.41431 258.9
[M]+ 630.43909 264.5
[M]- 630.44019 264.5
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.