CID 3070537

Rg-2

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 215.7
[M+Na]+ 639.23129 230.1
[M+NH4]+ 634.27589 223.5
[M+K]+ 655.20523 224.7
[M-H]- 615.23479 233.9
[M+Na-2H]- 637.21674 228.5
[M]+ 616.24152 225.4
[M]- 616.24262 225.4
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.