CID 76816200

31799-91-4

Structural Information

Molecular Formula
C87H74N2O2
SMILES
CC=C(C=CCC=CC1C(N(C2=C1C=C(C=C2)C3=CCC(C=C3)C4=CC=CC5=C4OC(=C5C=C)C=C)C6=CC=C7C(C6)C(C8=C7C=CC(=C8)N(C9=CC=C(C=C9)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1)(C)C)C=C)C(=CC=C)C1=CC2=CC=CC=C2O1
InChI
InChI=1S/C87H74N2O2/c1-8-25-72(85-55-66-31-22-23-35-84(66)90-85)58(9-2)26-16-15-21-32-76-78-54-65(63-36-38-64(39-37-63)73-33-24-34-77-71(10-3)83(12-5)91-86(73)77)44-53-82(78)89(81(76)11-4)70-50-52-75-74-51-49-69(56-79(74)87(6,7)80(75)57-70)88(67-45-40-61(41-46-67)59-27-17-13-18-28-59)68-47-42-62(43-48-68)60-29-19-14-20-30-60/h8-14,16-38,40-56,64,76,80-81H,1,3-5,15,39,57H2,2,6-7H3
InChIKey
RQGAYHMNOBISDK-UHFFFAOYSA-N
Compound name
7-[3-[7-(1-benzofuran-2-yl)-6-ethylidenedeca-1,4,7,9-tetraenyl]-5-[4-[2,3-bis(ethenyl)-1-benzofuran-7-yl]cyclohexa-1,5-dien-1-yl]-2-ethenyl-2,3-dihydroindol-1-yl]-9,9-dimethyl-N,N-bis(4-phenylphenyl)-8,8a-dihydrofluoren-2-amine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

1178.5751 Da
Monoisotopic Mass

23.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1179.5824 321.7
[M+Na]+ 1201.5643 317.0
[M-H]- 1177.5678 343.5
[M+NH4]+ 1196.6089 307.9
[M+K]+ 1217.5383 311.0
[M+H-H2O]+ 1161.5724 304.3
[M+HCOO]- 1223.5733 322.4
[M+CH3COO]- 1237.5890 316.1
[M+Na-2H]- 1199.5498 297.2
[M]+ 1178.5746 318.4
[M]- 1178.5756 318.4
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

patents stripe