CID 6446576

Lendelofidinium, 4,4'-(1,10-decamethylene)bis-, dibromide dicrotonate

Structural Information

Molecular Formula
C34H58N2O4
SMILES
C/C=C/C(=O)OC[C@H]1[C@@H]2[N+](CC1)(CCC2)CCCCCCCCCC[N+]34[C@@H]([C@@H](CC3)COC(=O)/C=C/C)CCC4
InChI
InChI=1S/C34H58N2O4/c1-3-15-33(37)39-27-29-19-25-35(23-13-17-31(29)35)21-11-9-7-5-6-8-10-12-22-36-24-14-18-32(36)30(20-26-36)28-40-34(38)16-4-2/h3-4,15-16,29-32H,5-14,17-28H2,1-2H3/q+2/b15-3+,16-4+/t29-,30-,31+,32+,35?,36?/m0/s1
InChIKey
UQZDICLBQRCBDC-GVJIEHPKSA-N
Compound name
[(1R,8R)-4-[10-[(1R,8R)-1-[[(E)-but-2-enoyl]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 (E)-but-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.43964 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.44692 255.2
[M+Na]+ 581.42886 252.0
[M-H]- 557.43236 257.6
[M+NH4]+ 576.47346 268.2
[M+K]+ 597.40280 235.3
[M+H-H2O]+ 541.43690 252.6
[M+HCOO]- 603.43784 262.1
[M+CH3COO]- 617.45349 234.3
[M+Na-2H]- 579.41431 246.7
[M]+ 558.43909 252.5
[M]- 558.44019 252.5
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.