CID 44429751

9-benzhydryl-n-methoxy-7-[(2e,6e,10e)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-1h-purin-7-ium-6-imine

Structural Information

Molecular Formula
C39H50N5O
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CN1C=[N+](C2=NC=NC(=C21)NOC)C(C3=CC=CC=C3)C4=CC=CC=C4)/C)/C)/C)C
InChI
InChI=1S/C39H50N5O/c1-30(2)16-13-17-31(3)18-14-19-32(4)20-15-21-33(5)26-27-43-29-44(39-37(43)38(42-45-6)40-28-41-39)36(34-22-9-7-10-23-34)35-24-11-8-12-25-35/h7-12,16,18,20,22-26,28-29,36H,13-15,17,19,21,27H2,1-6H3,(H,40,41,42)/q+1/b31-18+,32-20+,33-26+
InChIKey
YFRNVUNLSLVHKS-COWCTEFNSA-N
Compound name
9-benzhydryl-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

604.40155 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.40883 262.6
[M+Na]+ 627.39077 261.8
[M-H]- 603.39427 266.0
[M+NH4]+ 622.43537 260.6
[M+K]+ 643.36471 246.3
[M+H-H2O]+ 587.39881 250.6
[M+HCOO]- 649.39975 272.3
[M+CH3COO]- 663.41540 259.4
[M+Na-2H]- 625.37622 257.2
[M]+ 604.40100 264.2
[M]- 604.40210 264.2
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.