CID 10055713

2-benzyloxyethoxy-methoxy-dimethyl-[?]

Structural Information

Molecular Formula
C45H46N2O7
SMILES
CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@@H]7C8=CC(=C(C=C8CCN7C)OC)O4)OCCOCC9=CC=CC=C9)OCO3
InChI
InChI=1S/C45H46N2O7/c1-46-17-15-32-24-39(48-3)41-26-35(32)36(46)22-31-11-14-38(50-20-19-49-27-30-7-5-4-6-8-30)40(23-31)53-34-12-9-29(10-13-34)21-37-43-33(16-18-47(37)2)25-42-44(45(43)54-41)52-28-51-42/h4-14,23-26,36-37H,15-22,27-28H2,1-3H3/t36-,37+/m1/s1
InChIKey
HGRNWXSMEQVKEI-AARKOHAPSA-N
Compound name
(14S,27R)-33-methoxy-13,28-dimethyl-22-(2-phenylmethoxyethoxy)-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

726.3305 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.33778 220.6
[M+Na]+ 749.31972 210.8
[M-H]- 725.32322 212.9
[M+NH4]+ 744.36432 215.1
[M+K]+ 765.29366 215.9
[M+H-H2O]+ 709.32776 208.4
[M+HCOO]- 771.32870 206.1
[M+CH3COO]- 785.34435 215.5
[M+Na-2H]- 747.30517 218.3
[M]+ 726.32995 221.1
[M]- 726.33105 221.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.