CID 44429742

N-tert-butoxy-9-methyl-7-[(2e,6e,10e)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-1h-purin-7-ium-6-imine

Structural Information

Molecular Formula
C30H48N5O
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CN1C=[N+](C2=NC=NC(=C21)NOC(C)(C)C)C)/C)/C)/C)C
InChI
InChI=1S/C30H48N5O/c1-23(2)13-10-14-24(3)15-11-16-25(4)17-12-18-26(5)19-20-35-22-34(9)29-27(35)28(31-21-32-29)33-36-30(6,7)8/h13,15,17,19,21-22H,10-12,14,16,18,20H2,1-9H3,(H,31,32,33)/q+1/b24-15+,25-17+,26-19+
InChIKey
NZRZIIUSUVBQSF-QGBZOTKOSA-N
Compound name
9-methyl-N-[(2-methylpropan-2-yl)oxy]-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

494.3859 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.39318 235.2
[M+Na]+ 517.37512 238.1
[M-H]- 493.37862 233.7
[M+NH4]+ 512.41972 240.0
[M+K]+ 533.34906 225.3
[M+H-H2O]+ 477.38316 227.6
[M+HCOO]- 539.38410 245.6
[M+CH3COO]- 553.39975 241.0
[M+Na-2H]- 515.36057 232.3
[M]+ 494.38535 239.6
[M]- 494.38645 239.6
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.