CID 11262187

725ys27x8i

Structural Information

Molecular Formula
C44H20N4O2
SMILES
C1=CC2=C3C(=C1)N=C4C5=C6C(=CC=C7C6=C(C=C5)C8=C9C7=CC=C1C9=C(C=C8)C5=NC6=CC=CC7=C6C(=CC=C7)N5C1=O)C(=O)N4C3=CC=C2
InChI
InChI=1S/C44H20N4O2/c49-43-29-19-15-25-26-16-20-30-40-28(42-46-32-10-2-6-22-8-4-12-34(36(22)32)48(42)44(30)50)18-14-24(38(26)40)23-13-17-27(39(29)37(23)25)41-45-31-9-1-5-21-7-3-11-33(35(21)31)47(41)43/h1-20H
InChIKey
VTLXZLNLMZETPM-UHFFFAOYSA-N
Compound name
7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.028,39.040,44.016,46.037,45]octatetraconta-1(43),2,4,6,8,10,12(46),13,15,19,21,23,25,29,31,33(45),34,36,38,40(44),41,47-docosaene-18,27-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

636.1586 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.16588 224.6
[M+Na]+ 659.14782 229.9
[M-H]- 635.15132 227.9
[M+NH4]+ 654.19242 226.9
[M+K]+ 675.12176 221.6
[M+H-H2O]+ 619.15586 197.7
[M+HCOO]- 681.15680 225.2
[M+CH3COO]- 695.17245 225.3
[M+Na-2H]- 657.13327 235.1
[M]+ 636.15805 230.2
[M]- 636.15915 230.2
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