CID 135596599

Einecs 256-526-8

Structural Information

Molecular Formula
C32H20N12
SMILES
C1=CC=C(C=C1)N2C3=NC(=N2)N=C4C5=CC=CC=C5C(=NC6=NC(=NN6C7=CC=CC=C7)N=C8C9=CC=CC=C9C(=N3)N8)N4
InChI
InChI=1S/C32H20N12/c1-3-11-19(12-4-1)43-31-37-27-23-17-9-7-15-21(23)26(33-27)36-30-40-32(44(42-30)20-13-5-2-6-14-20)38-28-24-18-10-8-16-22(24)25(34-28)35-29(39-31)41-43/h1-18H,(H2,33,34,35,36,37,38,39,40,41,42)
InChIKey
LWQPCYKNTPCKGA-UHFFFAOYSA-N
Compound name
5,19-diphenyl-2,4,5,7,16,18,19,21,29,30,31,32-dodecazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1,3,6(32),7,9,11,13,15,17,20(30),21,23,25,27-tetradecaene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

572.19336 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.20064 185.0
[M+Na]+ 595.18258 197.5
[M-H]- 571.18608 187.3
[M+NH4]+ 590.22718 184.8
[M+K]+ 611.15652 189.2
[M+H-H2O]+ 555.19062 177.9
[M+HCOO]- 617.19156 192.6
[M+CH3COO]- 631.20721 190.7
[M+Na-2H]- 593.16803 188.8
[M]+ 572.19281 192.1
[M]- 572.19391 192.1
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.