CID 49767386

N-benzyloxy-7-[(2e,6e,10e)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-1,9-dihydropurin-6-imine

Structural Information

Molecular Formula
C32H44N5O
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/C[N+]1=CNC2=C1C(=NC=N2)NOCC3=CC=CC=C3)/C)/C)/C)C
InChI
InChI=1S/C32H43N5O/c1-25(2)12-9-13-26(3)14-10-15-27(4)16-11-17-28(5)20-21-37-24-35-31-30(37)32(34-23-33-31)36-38-22-29-18-7-6-8-19-29/h6-8,12,14,16,18-20,23-24H,9-11,13,15,17,21-22H2,1-5H3,(H,33,34,36)/p+1/b26-14+,27-16+,28-20+
InChIKey
KKQNLTFTDOJALV-YHVVAEAJSA-O
Compound name
N-phenylmethoxy-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-9H-purin-7-ium-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

514.3546 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.36188 238.2
[M+Na]+ 537.34382 239.0
[M-H]- 513.34732 237.6
[M+NH4]+ 532.38842 240.0
[M+K]+ 553.31776 223.9
[M+H-H2O]+ 497.35186 228.2
[M+HCOO]- 559.35280 249.1
[M+CH3COO]- 573.36845 239.6
[M+Na-2H]- 535.32927 235.4
[M]+ 514.35405 238.9
[M]- 514.35515 238.9
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.