CID 15617719

110817-19-1

Structural Information

Molecular Formula
C23H29NO6
SMILES
COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2CCC(=O)O)OC)OC)OC
InChI
InChI=1S/C23H29NO6/c1-27-19-6-5-15(12-20(19)28-2)11-18-17-14-22(30-4)21(29-3)13-16(17)7-9-24(18)10-8-23(25)26/h5-6,12-14,18H,7-11H2,1-4H3,(H,25,26)
InChIKey
CBYYUJQXRKBSCV-UHFFFAOYSA-N
Compound name
3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

415.1995 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.20678 200.1
[M+Na]+ 438.18872 205.8
[M-H]- 414.19222 204.4
[M+NH4]+ 433.23332 209.4
[M+K]+ 454.16266 203.0
[M+H-H2O]+ 398.19676 190.1
[M+HCOO]- 460.19770 215.3
[M+CH3COO]- 474.21335 227.4
[M+Na-2H]- 436.17417 199.1
[M]+ 415.19895 206.2
[M]- 415.20005 206.2
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

patents stripe