CID 44429748

3-[(6z)-6-benzyloxyimino-7-[(2e,6e,10e)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-1h-purin-7-ium-9-yl]propanenitrile

Structural Information

Molecular Formula
C35H47N6O
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CN1C=[N+](C2=NC=NC(=C21)NOCC3=CC=CC=C3)CCC#N)/C)/C)/C)C
InChI
InChI=1S/C35H47N6O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)21-24-40-27-41(23-12-22-36)35-33(40)34(37-26-38-35)39-42-25-32-19-7-6-8-20-32/h6-8,13,15,17,19-21,26-27H,9-12,14,16,18,23-25H2,1-5H3,(H,37,38,39)/q+1/b29-15+,30-17+,31-21+
InChIKey
XIZOQBFIVXNCCC-VUYPHWQYSA-N
Compound name
3-[6-(phenylmethoxyamino)-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-9-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

567.38116 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.38844 249.5
[M+Na]+ 590.37038 251.8
[M-H]- 566.37388 247.5
[M+NH4]+ 585.41498 248.9
[M+K]+ 606.34432 236.3
[M+H-H2O]+ 550.37842 231.5
[M+HCOO]- 612.37936 257.2
[M+CH3COO]- 626.39501 257.2
[M+Na-2H]- 588.35583 244.3
[M]+ 567.38061 246.6
[M]- 567.38171 246.6
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.