CID 108396

59839-39-3

Structural Information

Molecular Formula
C18H28N2O4
SMILES
CC(C)NCC(COC1=C(C=C2CN(CCC2=C1)C(=O)C)OC)O
InChI
InChI=1S/C18H28N2O4/c1-12(2)19-9-16(22)11-24-18-7-14-5-6-20(13(3)21)10-15(14)8-17(18)23-4/h7-8,12,16,19,22H,5-6,9-11H2,1-4H3
InChIKey
BMVPUDSSHJZURY-UHFFFAOYSA-N
Compound name
1-[6-[2-hydroxy-3-(propan-2-ylamino)propoxy]-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

336.2049 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.212176 181.6
[M+Na]+ 359.194118 185.0
[M-H]- 335.197624 182.3
[M+NH4]+ 354.238723 193.9
[M+K]+ 375.168058 183.1
[M+H-H2O]+ 319.202160 173.7
[M+HCOO]- 381.203101 196.2
[M+CH3COO]- 395.218751 214.8
[M+Na-2H]- 357.179566 180.9
[M]+ 336.20435142 182.8
[M]- 336.20544858 182.8
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

patents stripe