CID 487636

Schembl2455494

Structural Information

Molecular Formula
C25H32NO4
SMILES
CCOC1=C(C=C(C=C1)CC2=[N+](C=CC3=CC(=C(C=C32)OCC)OCC)C)OCC
InChI
InChI=1S/C25H32NO4/c1-6-27-22-11-10-18(15-23(22)28-7-2)14-21-20-17-25(30-9-4)24(29-8-3)16-19(20)12-13-26(21)5/h10-13,15-17H,6-9,14H2,1-5H3/q+1
InChIKey
QTTWGWGCEKFKNN-UHFFFAOYSA-N
Compound name
1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-2-methylisoquinolin-2-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

410.23312 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.24040 208.3
[M+Na]+ 433.22234 215.7
[M-H]- 409.22584 214.6
[M+NH4]+ 428.26694 218.8
[M+K]+ 449.19628 205.8
[M+H-H2O]+ 393.23038 200.1
[M+HCOO]- 455.23132 227.2
[M+CH3COO]- 469.24697 223.4
[M+Na-2H]- 431.20779 211.3
[M]+ 410.23257 216.7
[M]- 410.23367 216.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe