CID 10101274

Methoxy-dimethyl-(2-piperazin-1-ylethoxy)[?]

Structural Information

Molecular Formula
C42H48N4O6
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)OCCN9CCNCC9)OCO3
InChI
InChI=1S/C42H48N4O6/c1-44-14-10-29-23-36(47-3)38-25-32(29)33(44)21-28-6-9-35(48-19-18-46-16-12-43-13-17-46)37(22-28)51-31-7-4-27(5-8-31)20-34-40-30(11-15-45(34)2)24-39-41(42(40)52-38)50-26-49-39/h4-9,22-25,33-34,43H,10-21,26H2,1-3H3/t33-,34+/m1/s1
InChIKey
IQUZHIQCIYCVDQ-NOCHOARKSA-N
Compound name
(14S,27R)-33-methoxy-13,28-dimethyl-22-(2-piperazin-1-ylethoxy)-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

704.35736 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.36464 211.2
[M+Na]+ 727.34658 200.5
[M-H]- 703.35008 199.8
[M+NH4]+ 722.39118 203.9
[M+K]+ 743.32052 204.3
[M+H-H2O]+ 687.35462 198.5
[M+HCOO]- 749.35556 191.4
[M+CH3COO]- 763.37121 204.8
[M+Na-2H]- 725.33203 259.7
[M]+ 704.35681 206.9
[M]- 704.35791 206.9
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.