CID 373604

Nsc650209

Structural Information

Molecular Formula
C17H26ClNO5
SMILES
COC1=C(C=C2C(N(CCC2=C1)CC(CCl)O)C(CO)CO)OC
InChI
InChI=1S/C17H26ClNO5/c1-23-15-5-11-3-4-19(8-13(22)7-18)17(12(9-20)10-21)14(11)6-16(15)24-2/h5-6,12-13,17,20-22H,3-4,7-10H2,1-2H3
InChIKey
JTYIVAVNPJVXGA-UHFFFAOYSA-N
Compound name
2-[2-(3-chloro-2-hydroxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.14996 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.15724 181.4
[M+Na]+ 382.13918 186.7
[M-H]- 358.14268 179.8
[M+NH4]+ 377.18378 193.0
[M+K]+ 398.11312 182.5
[M+H-H2O]+ 342.14722 175.4
[M+HCOO]- 404.14816 188.9
[M+CH3COO]- 418.16381 209.5
[M+Na-2H]- 380.12463 180.2
[M]+ 359.14941 184.8
[M]- 359.15051 184.8
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

No patent data available for this compound.