CID 479958

2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-(2-methoxyethoxy)ethoxymethyl][?]

Structural Information

Molecular Formula
C47H43NO6
SMILES
COCCOCCOCCN1CC2C(C1COCCOCCOC)C3=C4C5=C2C=C6CC7=C8C6=C5C9=C1C8=C2C(=C7)C=CC5=CC6=C(C1=C52)C(=C49)C(=C3)C6
InChI
InChI=1S/C47H43NO6/c1-49-7-9-52-12-11-51-6-5-48-21-31-29-19-27-17-25-15-23-3-4-24-16-26-18-28-20-30(39(31)32(48)22-54-14-13-53-10-8-50-2)41-40(29)44-37(27)35(25)42-33(23)34(24)43-36(26)38(28)45(41)47(44)46(42)43/h3-4,15-16,19-20,31-32,39H,5-14,17-18,21-22H2,1-2H3
InChIKey
TVCJGPWOVWIKOS-UHFFFAOYSA-N
Compound name
4-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[2-(2-methoxyethoxy)ethoxymethyl]-4-azatridecacyclo[18.13.1.118,21.02,6.07,32.09,30.011,29.013,27.016,26.022,33.023,31.024,28.025,35]pentatriaconta-1(33),7(32),8,11(29),12,14,16,18(35),20(34),21,23,25,27,30-tetradecaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

717.309 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.31628 212.2
[M+Na]+ 740.29822 207.1
[M-H]- 716.30172 215.4
[M+NH4]+ 735.34282 224.4
[M+K]+ 756.27216 204.8
[M+H-H2O]+ 700.30626 201.8
[M+HCOO]- 762.30720 213.1
[M+CH3COO]- 776.32285 213.4
[M+Na-2H]- 738.28367 206.3
[M]+ 717.30845 230.9
[M]- 717.30955 230.9
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.