CID 202424

Ct 3318

Structural Information

Molecular Formula
C31H42N2O3
SMILES
C[N+]1(CCCCC1)CC2CC3=C(O2)C=C(C=C3)C(=O)C4=CC5=C(C=C4)OC(C5)C[N+]6(CCCCC6)C
InChI
InChI=1S/C31H42N2O3/c1-32(13-5-3-6-14-32)21-27-18-23-9-10-25(20-30(23)36-27)31(34)24-11-12-29-26(17-24)19-28(35-29)22-33(2)15-7-4-8-16-33/h9-12,17,20,27-28H,3-8,13-16,18-19,21-22H2,1-2H3/q+2
InChIKey
XXYVGDUEVUPPDF-UHFFFAOYSA-N
Compound name
[2-[(1-methylpiperidin-1-ium-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-yl]-[2-[(1-methylpiperidin-1-ium-1-yl)methyl]-2,3-dihydro-1-benzofuran-6-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.31955 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.326826 225.7
[M+Na]+ 513.308768 225.8
[M-H]- 489.312274 235.8
[M+NH4]+ 508.353373 234.6
[M+K]+ 529.282708 210.6
[M+H-H2O]+ 473.316810 218.3
[M+HCOO]- 535.317751 229.8
[M+CH3COO]- 549.333401 225.1
[M+Na-2H]- 511.294216 223.3
[M]+ 490.31900142 216.3
[M]- 490.32009858 216.3
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.