CID 16129767

Nsc633252

Structural Information

Molecular Formula
C68H40N2O5
SMILES
C#CN1C(=O)C2=C(C1=O)C(=C(C(=C2C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=C(C=C5)OC6=CC=C(C=C6)C7=C(C8=C(C(=C7C9=CC=CC=C9)C1=CC=CC=C1)C(=O)N(C8=O)C#C)C1=CC=CC=C1)C1=CC=CC=C1
InChI
InChI=1S/C68H40N2O5/c1-3-69-65(71)61-57(45-27-15-7-16-28-45)53(43-23-11-5-12-24-43)55(59(63(61)67(69)73)47-31-19-9-20-32-47)49-35-39-51(40-36-49)75-52-41-37-50(38-42-52)56-54(44-25-13-6-14-26-44)58(46-29-17-8-18-30-46)62-64(68(74)70(4-2)66(62)72)60(56)48-33-21-10-22-34-48/h1-2,5-42H
InChIKey
KADJURAMSVHGQX-UHFFFAOYSA-N
Compound name
2-ethynyl-5-[4-[4-(2-ethynyl-1,3-dioxo-4,6,7-triphenylisoindol-5-yl)phenoxy]phenyl]-4,6,7-triphenylisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

964.2937 Da
Monoisotopic Mass

15.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 965.30098 290.5
[M+Na]+ 987.28292 298.4
[M-H]- 963.28642 296.6
[M+NH4]+ 982.32752 279.8
[M+K]+ 1003.2569 277.9
[M+H-H2O]+ 947.29096 267.1
[M+HCOO]- 1009.2919 287.5
[M+CH3COO]- 1023.3076 284.5
[M+Na-2H]- 985.26837 273.7
[M]+ 964.29315 278.0
[M]- 964.29425 278.0
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.