CID 3070537

N,n'-(oxybis(2,1-phenylenemethylene))bis(3,4,5-trimethoxybenzamide)

Structural Information

Molecular Formula
C34H36N2O9
SMILES
COC1=CC(=CC(=C1OC)OC)C(NC2(C3=CC=CC=C32)OC4(C5=CC=CC=C54)NC(C6=CC(=C(C(=C6)OC)OC)OC)O)O
InChI
InChI=1S/C34H36N2O9/c1-39-25-15-19(16-26(40-2)29(25)43-5)31(37)35-33(21-11-7-8-12-22(21)33)45-34(23-13-9-10-14-24(23)34)36-32(38)20-17-27(41-3)30(44-6)28(18-20)42-4/h7-18,31-32,35-38H,1-6H3
InChIKey
LCQGUOATKYUKQE-UHFFFAOYSA-N
Compound name
[[7-[[7-[[hydroxy-(3,4,5-trimethoxyphenyl)methyl]amino]-7-bicyclo[4.1.0]hepta-1,3,5-trienyl]oxy]-7-bicyclo[4.1.0]hepta-1,3,5-trienyl]amino]-(3,4,5-trimethoxyphenyl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.24207 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.24935 229.2
[M+Na]+ 639.23129 233.8
[M-H]- 615.23479 238.9
[M+NH4]+ 634.27589 225.6
[M+K]+ 655.20523 234.5
[M+H-H2O]+ 599.23933 223.6
[M+HCOO]- 661.24027 242.8
[M+CH3COO]- 675.25592 265.7
[M+Na-2H]- 637.21674 230.9
[M]+ 616.24152 244.9
[M]- 616.24262 244.9
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.