CID 339998

Nsc369085

Structural Information

Molecular Formula
C34H34N2O10
SMILES
COC1=CC=CC(=C1O)C(C2=CC3=C(C=C2O)OCO3)N4CCN(CC4)C(C5=C(C(=CC=C5)OC)O)C6=CC7=C(C=C6O)OCO7
InChI
InChI=1S/C34H34N2O10/c1-41-25-7-3-5-19(33(25)39)31(21-13-27-29(15-23(21)37)45-17-43-27)35-9-11-36(12-10-35)32(20-6-4-8-26(42-2)34(20)40)22-14-28-30(16-24(22)38)46-18-44-28/h3-8,13-16,31-32,37-40H,9-12,17-18H2,1-2H3
InChIKey
NPBGZKJUMNQJMP-UHFFFAOYSA-N
Compound name
6-[[4-[(6-hydroxy-1,3-benzodioxol-5-yl)-(2-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]-(2-hydroxy-3-methoxyphenyl)methyl]-1,3-benzodioxol-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

630.2214 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.22868 239.6
[M+Na]+ 653.21062 241.1
[M-H]- 629.21412 252.3
[M+NH4]+ 648.25522 234.3
[M+K]+ 669.18456 243.7
[M+H-H2O]+ 613.21866 230.7
[M+HCOO]- 675.21960 241.3
[M+CH3COO]- 689.23525 243.2
[M+Na-2H]- 651.19607 254.2
[M]+ 630.22085 242.7
[M]- 630.22195 242.7
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.