CID 132274954

1,3,5-tris[4-[(e)-2-(2,6-di-tert-butylpyrylium-4-yl)vinyl]phenyl]benzene tetrafluoroborate

Structural Information

Molecular Formula
C69H81O3
SMILES
CC(C1=CC(=CC(=[O+]1)C(C)(C)C)/C=C/C2=CC=C(C=C2)C3=CC(=CC(=C3)C4=CC=C(C=C4)/C=C/C5=CC(=[O+]C(=C5)C(C)(C)C)C(C)(C)C)C6=CC=C(C=C6)/C=C/C7=CC(=[O+]C(=C7)C(C)(C)C)C(C)(C)C)(C)C
InChI
InChI=1S/C69H81O3/c1-64(2,3)58-37-49(38-59(70-58)65(4,5)6)22-19-46-25-31-52(32-26-46)55-43-56(53-33-27-47(28-34-53)20-23-50-39-60(66(7,8)9)71-61(40-50)67(10,11)12)45-57(44-55)54-35-29-48(30-36-54)21-24-51-41-62(68(13,14)15)72-63(42-51)69(16,17)18/h19-45H,1-18H3/q+3/b22-19+,23-20+,24-21+
InChIKey
PIHKUWHOLXPDKF-IKVQWSBMSA-N
Compound name
4-[(E)-2-[4-[3,5-bis[4-[(E)-2-(2,6-ditert-butylpyrylium-4-yl)ethenyl]phenyl]phenyl]phenyl]ethenyl]-2,6-ditert-butylpyrylium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

957.6186 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 958.62588 339.8
[M+Na]+ 980.60782 336.5
[M-H]- 956.61132 356.7
[M+NH4]+ 975.65242 323.4
[M+K]+ 996.58176 320.8
[M+H-H2O]+ 940.61586 326.7
[M+HCOO]- 1002.6168 336.4
[M+CH3COO]- 1016.6325 303.1
[M+Na-2H]- 978.59327 341.4
[M]+ 957.61805 340.0
[M]- 957.61915 340.0
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.