CID 49767500

N-methoxy-2-[methoxy(dimethyl)[?]yl]oxy-ethanamine

Structural Information

Molecular Formula
C39H43N3O7
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)OCCNOC)OCO3
InChI
InChI=1S/C39H43N3O7/c1-41-14-11-26-20-33(43-3)35-22-29(26)30(41)18-25-7-10-32(45-16-13-40-44-4)34(19-25)48-28-8-5-24(6-9-28)17-31-37-27(12-15-42(31)2)21-36-38(39(37)49-35)47-23-46-36/h5-10,19-22,30-31,40H,11-18,23H2,1-4H3/t30-,31+/m1/s1
InChIKey
XQZFBLLQXIBQOB-JSOSNVBQSA-N
Compound name
N-methoxy-2-[[(14S,27R)-33-methoxy-13,28-dimethyl-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-dodecaen-22-yl]oxy]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

665.3101 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.31738 220.6
[M+Na]+ 688.29932 212.0
[M-H]- 664.30282 210.6
[M+NH4]+ 683.34392 217.7
[M+K]+ 704.27326 217.3
[M+H-H2O]+ 648.30736 210.9
[M+HCOO]- 710.30830 207.2
[M+CH3COO]- 724.32395 216.2
[M+Na-2H]- 686.28477 264.6
[M]+ 665.30955 222.6
[M]- 665.31065 222.6
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.