CID 132274954

2056254-18-1

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]+ 958.625876 339.8
[M+Na]+ 980.607818 336.5
[M-H]- 956.611324 356.7
[M+NH4]+ 975.652423 323.4
[M+K]+ 996.581758 320.8
[M+H-H2O]+ 940.615860 326.7
[M+HCOO]- 1002.616801 336.4
[M+CH3COO]- 1016.632451 303.1
[M+Na-2H]- 978.593266 341.4
[M]+ 957.61805142 340.0
[M]- 957.61914858 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.