CID 485806

Methyl(3-{[(4-{5-[4-({[3-(methylphenylamino)propyl]aminooxy}methyl)phenyl](2-furyl)}phenyl)methoxy]amino}propyl)phenylamine

Structural Information

Molecular Formula
C38H44N4O3
SMILES
CN(CCCNOCC1=CC=C(C=C1)C2=CC=C(O2)C3=CC=C(C=C3)CONCCCN(C)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C38H44N4O3/c1-41(35-11-5-3-6-12-35)27-9-25-39-43-29-31-15-19-33(20-16-31)37-23-24-38(45-37)34-21-17-32(18-22-34)30-44-40-26-10-28-42(2)36-13-7-4-8-14-36/h3-8,11-24,39-40H,9-10,25-30H2,1-2H3
InChIKey
PMQMMCOKFLCLDV-UHFFFAOYSA-N
Compound name
N'-methyl-N-[[4-[5-[4-[[3-(N-methylanilino)propylamino]oxymethyl]phenyl]furan-2-yl]phenyl]methoxy]-N'-phenylpropane-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

604.3414 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.34868 249.5
[M+Na]+ 627.33062 247.5
[M-H]- 603.33412 265.5
[M+NH4]+ 622.37522 250.1
[M+K]+ 643.30456 244.0
[M+H-H2O]+ 587.33866 234.5
[M+HCOO]- 649.33960 273.7
[M+CH3COO]- 663.35525 274.7
[M+Na-2H]- 625.31607 249.0
[M]+ 604.34085 254.2
[M]- 604.34195 254.2
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.