CID 16129810

Nsc676866

Structural Information

Molecular Formula
C112H106N2O8
SMILES
CC(C1=CC2=C(C(=C1)CC3=CC(=CC(=C3OC/C=C/C4=CC=CC=C4)CC5=CC(=CC(=C5OC/C=C/C6=CC=CC=C6)CC7=C(C(=CC(=C7)C(OC/C=C/C8=CC=CC=C8)(OC/C=C/C9=CC=CC=C9)C#N)C2)OC/C=C/C1=CC=CC=C1)C(C)(C)C)C(OC/C=C/C1=CC=CC=C1)(OC/C=C/C1=CC=CC=C1)C#N)OC/C=C/C1=CC=CC=C1)(C)C
InChI
InChI=1S/C112H106N2O8/c1-109(2,3)101-75-93-71-97-79-103(111(83-113,119-67-35-59-89-47-23-11-24-48-89)120-68-36-60-90-49-25-12-26-50-90)81-99(107(97)117-65-33-57-87-43-19-9-20-44-87)73-95-77-102(110(4,5)6)78-96(106(95)116-64-32-56-86-41-17-8-18-42-86)74-100-82-104(112(84-114,121-69-37-61-91-51-27-13-28-52-91)122-70-38-62-92-53-29-14-30-54-92)80-98(108(100)118-66-34-58-88-45-21-10-22-46-88)72-94(76-101)105(93)115-63-31-55-85-39-15-7-16-40-85/h7-62,75-82H,63-74H2,1-6H3/b55-31+,56-32+,57-33+,58-34+,59-35+,60-36+,61-37+,62-38+
InChIKey
RSXFHPFCLIEVMQ-PIPSYGLUSA-N
Compound name
2-[11,23-ditert-butyl-17-[cyano-bis[(E)-3-phenylprop-2-enoxy]methyl]-25,26,27,28-tetrakis[(E)-3-phenylprop-2-enoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-2,2-bis[(E)-3-phenylprop-2-enoxy]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1606.7949 Da
Monoisotopic Mass

26.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1607.8022 345.3
[M+Na]+ 1629.7841 354.2
[M-H]- 1605.7876 343.3
[M+NH4]+ 1624.8287 347.3
[M+K]+ 1645.7581 338.5
[M+H-H2O]+ 1589.7922 327.2
[M+HCOO]- 1651.7931 346.7
[M+CH3COO]- 1665.8088 346.8
[M+Na-2H]- 1627.7696 354.0
[M]+ 1606.7944 369.6
[M]- 1606.7954 369.6
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.