CID 6453001

Einecs 259-151-8

Structural Information

Molecular Formula
C31H15NO2
SMILES
C1=CC=C2C(=C1)C3=CC4=C5C6=CC=CC=C6C(=O)C7=C5C(=CC=C7)N=C4C8=C3C(=CC=C8)C2=O
InChI
InChI=1S/C31H15NO2/c33-30-18-9-3-1-7-16(18)23-15-24-27-17-8-2-4-10-19(17)31(34)22-13-6-14-25(28(22)27)32-29(24)20-11-5-12-21(30)26(20)23/h1-15H
InChIKey
QGCBXDYRQDABNB-UHFFFAOYSA-N
Compound name
18-azaoctacyclo[17.11.1.14,12.02,17.05,10.023,31.025,30.016,32]dotriaconta-1,3,5,7,9,12,14,16(32),17,19,21,23(31),25,27,29-pentadecaene-11,24-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

433.1103 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.11758 203.6
[M+Na]+ 456.09952 215.7
[M-H]- 432.10302 211.2
[M+NH4]+ 451.14412 217.2
[M+K]+ 472.07346 206.3
[M+H-H2O]+ 416.10756 187.7
[M+HCOO]- 478.10850 217.5
[M+CH3COO]- 492.12415 212.3
[M+Na-2H]- 454.08497 214.7
[M]+ 433.10975 209.6
[M]- 433.11085 209.6
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.