CID 363412

Nsc628316

Structural Information

Molecular Formula
C22H27NO6
SMILES
CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3C(=O)O)OC)OC)OC)OC
InChI
InChI=1S/C22H27NO6/c1-23-7-6-13-9-18(26-2)20(28-4)11-15(13)17(23)8-14-10-19(27-3)21(29-5)12-16(14)22(24)25/h9-12,17H,6-8H2,1-5H3,(H,24,25)
InChIKey
HHJDPQAEMMYUCU-UHFFFAOYSA-N
Compound name
2-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-4,5-dimethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.18384 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.19112 195.5
[M+Na]+ 424.17306 202.6
[M-H]- 400.17656 200.5
[M+NH4]+ 419.21766 205.8
[M+K]+ 440.14700 200.2
[M+H-H2O]+ 384.18110 186.1
[M+HCOO]- 446.18204 211.1
[M+CH3COO]- 460.19769 225.9
[M+Na-2H]- 422.15851 194.4
[M]+ 401.18329 201.9
[M]- 401.18439 201.9
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.