CID 44429752

Chembl234971

Structural Information

Molecular Formula
C45H54N5O
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CN1C=[N+](C2=NC=NC(=C21)NOCC3=CC=CC=C3)C(C4=CC=CC=C4)C5=CC=CC=C5)/C)/C)/C)C
InChI
InChI=1S/C45H54N5O/c1-35(2)18-15-19-36(3)20-16-21-37(4)22-17-23-38(5)30-31-49-34-50(42(40-26-11-7-12-27-40)41-28-13-8-14-29-41)45-43(49)44(46-33-47-45)48-51-32-39-24-9-6-10-25-39/h6-14,18,20,22,24-30,33-34,42H,15-17,19,21,23,31-32H2,1-5H3,(H,46,47,48)/q+1/b36-20+,37-22+,38-30+
InChIKey
HZLXRPZJRQGKNF-DATCRCJDSA-N
Compound name
9-benzhydryl-N-phenylmethoxy-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

680.43286 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.44014 280.4
[M+Na]+ 703.42208 277.3
[M-H]- 679.42558 285.7
[M+NH4]+ 698.46668 274.2
[M+K]+ 719.39602 260.7
[M+H-H2O]+ 663.43012 266.3
[M+HCOO]- 725.43106 288.6
[M+CH3COO]- 739.44671 271.5
[M+Na-2H]- 701.40753 274.2
[M]+ 680.43231 280.6
[M]- 680.43341 280.6
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.