CID 323859

68161-26-2

Structural Information

Molecular Formula
C46H38N4O2
SMILES
CC(C)(C)C1(C(=O)N(C12C3=CC=CC=C3C4=CC=CC=C24)C5=CC=C(C=C5)N6C(=O)C(C67C8=CC=CC=C8C9=CC=CC=C79)(C#N)C(C)(C)C)C#N
InChI
InChI=1S/C46H38N4O2/c1-41(2,3)43(27-47)39(51)49(45(43)35-19-11-7-15-31(35)32-16-8-12-20-36(32)45)29-23-25-30(26-24-29)50-40(52)44(28-48,42(4,5)6)46(50)37-21-13-9-17-33(37)34-18-10-14-22-38(34)46/h7-26H,1-6H3
InChIKey
CKGQAJDWWVYXRF-UHFFFAOYSA-N
Compound name
3-tert-butyl-1-[4-(3-tert-butyl-3-cyano-4-oxospiro[azetidine-2,9'-fluorene]-1-yl)phenyl]-4-oxospiro[azetidine-2,9'-fluorene]-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

678.2995 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.30678 254.3
[M+Na]+ 701.28872 265.7
[M-H]- 677.29222 260.1
[M+NH4]+ 696.33332 254.0
[M+K]+ 717.26266 252.9
[M+H-H2O]+ 661.29676 231.8
[M+HCOO]- 723.29770 254.5
[M+CH3COO]- 737.31335 253.9
[M+Na-2H]- 699.27417 248.8
[M]+ 678.29895 258.0
[M]- 678.30005 258.0
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.