CID 6711456

Nsc627669

Structural Information

Molecular Formula
C27H23NO7
SMILES
COC1=C(C(=C2C=CN=C(C2=C1)[C@H](C3=CC4=C(C=C3)OCO4)OC(=O)C5=CC=CC=C5)OC)OC
InChI
InChI=1S/C27H23NO7/c1-30-22-14-19-18(25(31-2)26(22)32-3)11-12-28-23(19)24(35-27(29)16-7-5-4-6-8-16)17-9-10-20-21(13-17)34-15-33-20/h4-14,24H,15H2,1-3H3/t24-/m0/s1
InChIKey
OPPNSDQUATTZJH-DEOSSOPVSA-N
Compound name
[(S)-1,3-benzodioxol-5-yl-(5,6,7-trimethoxyisoquinolin-1-yl)methyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.14746 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.15474 212.3
[M+Na]+ 496.13668 218.7
[M-H]- 472.14018 223.9
[M+NH4]+ 491.18128 218.8
[M+K]+ 512.11062 218.5
[M+H-H2O]+ 456.14472 201.5
[M+HCOO]- 518.14566 227.8
[M+CH3COO]- 532.16131 221.1
[M+Na-2H]- 494.12213 213.2
[M]+ 473.14691 220.9
[M]- 473.14801 220.9
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.