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]+ 491.32683 219.2
[M+Na]+ 513.30877 233.9
[M+NH4]+ 508.35337 231.8
[M+K]+ 529.28271 226.5
[M-H]- 489.31227 231.6
[M+Na-2H]- 511.29422 226.3
[M]+ 490.31900 225.8
[M]- 490.32010 225.8
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.