CID 13628082

55034-81-6

Structural Information

Molecular Formula
C36H16N4O2
SMILES
C1=CC=C2C(=C1)N=C3N2C(=O)C4=CC=C5C6=CC=C7C8=C(C=CC(=C68)C9=C5C4=C3C=C9)C1=NC2=CC=CC=C2N1C7=O
InChI
InChI=1S/C36H16N4O2/c41-35-23-15-11-19-20-12-16-24-32-22(34-38-26-6-2-4-8-28(26)40(34)36(24)42)14-10-18(30(20)32)17-9-13-21(31(23)29(17)19)33-37-25-5-1-3-7-27(25)39(33)35/h1-16H
InChIKey
HCTHYIRJERPQJA-UHFFFAOYSA-N
Compound name
7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

482
Patents

536.1273 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.13458 212.4
[M+Na]+ 559.11652 224.5
[M-H]- 535.12002 219.7
[M+NH4]+ 554.16112 223.0
[M+K]+ 575.09046 214.8
[M+H-H2O]+ 519.12456 195.3
[M+HCOO]- 581.12550 222.3
[M+CH3COO]- 595.14115 219.0
[M+Na-2H]- 557.10197 219.3
[M]+ 536.12675 223.5
[M]- 536.12785 223.5
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.