CID 385325

Nsc676442

Structural Information

Molecular Formula
C44H32O4
SMILES
C1=CC=C(C=C1)CC2=CC3=C(C=C(C2=O)CC4=CC=CC=C4)C(=O)C5=C(C3=O)C=C(C(=O)C(=C5)CC6=CC=CC=C6)CC7=CC=CC=C7
InChI
InChI=1S/C44H32O4/c45-41-33(21-29-13-5-1-6-14-29)25-37-38(26-34(41)22-30-15-7-2-8-16-30)44(48)40-28-36(24-32-19-11-4-12-20-32)42(46)35(27-39(40)43(37)47)23-31-17-9-3-10-18-31/h1-20,25-28H,21-24H2
InChIKey
SDQFIZMKPYQETJ-UHFFFAOYSA-N
Compound name
5,7,13,15-tetrabenzyltricyclo[9.5.0.03,9]hexadeca-1(11),3(9),4,7,12,15-hexaene-2,6,10,14-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.23004 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.23732 270.8
[M+Na]+ 647.21926 279.1
[M-H]- 623.22276 287.0
[M+NH4]+ 642.26386 273.7
[M+K]+ 663.19320 277.5
[M+H-H2O]+ 607.22730 264.4
[M+HCOO]- 669.22824 285.2
[M+CH3COO]- 683.24389 275.0
[M+Na-2H]- 645.20471 266.4
[M]+ 624.22949 268.8
[M]- 624.23059 268.8
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.