CID 422667

Nsc145942

Structural Information

Molecular Formula
C28H32N2O8
SMILES
CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3[N+](=O)[O-])OC)OC4=CC(=C(C=C4)OC)OC)OC)OC
InChI
InChI=1S/C28H32N2O8/c1-29-10-9-17-12-24(34-3)26(36-5)15-20(17)22(29)11-18-13-28(27(37-6)16-21(18)30(31)32)38-19-7-8-23(33-2)25(14-19)35-4/h7-8,12-16,22H,9-11H2,1-6H3
InChIKey
ZXMMPJVLFAYCRR-UHFFFAOYSA-N
Compound name
1-[[5-(3,4-dimethoxyphenoxy)-4-methoxy-2-nitrophenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.2159 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.22318 229.9
[M+Na]+ 547.20512 234.0
[M-H]- 523.20862 238.7
[M+NH4]+ 542.24972 233.8
[M+K]+ 563.17906 228.0
[M+H-H2O]+ 507.21316 221.0
[M+HCOO]- 569.21410 246.8
[M+CH3COO]- 583.22975 245.7
[M+Na-2H]- 545.19057 230.3
[M]+ 524.21535 236.9
[M]- 524.21645 236.9
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.