CID 44429750

(z)-9-benzyl-6-(methoxyimino)-7-((2e,6e,10e)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)-6,7-dihydropurin-9-ium-6-ide

Structural Information

Molecular Formula
C33H46N5O
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CN1C=[N+](C2=NC=NC(=C21)NOC)CC3=CC=CC=C3)/C)/C)/C)C
InChI
InChI=1S/C33H46N5O/c1-26(2)13-10-14-27(3)15-11-16-28(4)17-12-18-29(5)21-22-37-25-38(23-30-19-8-7-9-20-30)33-31(37)32(36-39-6)34-24-35-33/h7-9,13,15,17,19-21,24-25H,10-12,14,16,18,22-23H2,1-6H3,(H,34,35,36)/q+1/b27-15+,28-17+,29-21+
InChIKey
OXUWROUAFZTXKZ-OFTHAETASA-N
Compound name
9-benzyl-N-methoxy-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

528.37024 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.37752 243.6
[M+Na]+ 551.35946 245.3
[M-H]- 527.36296 244.5
[M+NH4]+ 546.40406 245.8
[M+K]+ 567.33340 230.7
[M+H-H2O]+ 511.36750 233.3
[M+HCOO]- 573.36844 255.5
[M+CH3COO]- 587.38409 245.9
[M+Na-2H]- 549.34491 239.9
[M]+ 528.36969 246.8
[M]- 528.37079 246.8
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.