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 225.7
[M+Na]+ 513.30877 225.8
[M-H]- 489.31227 235.8
[M+NH4]+ 508.35337 234.6
[M+K]+ 529.28271 210.6
[M+H-H2O]+ 473.31681 218.3
[M+HCOO]- 535.31775 229.8
[M+CH3COO]- 549.33340 225.1
[M+Na-2H]- 511.29422 223.3
[M]+ 490.31900 216.3
[M]- 490.32010 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.