CID 162586

Einecs 256-526-8

Structural Information

Molecular Formula
C32H20N12
SMILES
C1=CC=C(C=C1)N2C3=NC(=NC4=NC(=NC5=NC(=NC6=NC(=N3)C7=CC=CC=C76)NN5C8=CC=CC=C8)C9=CC=CC=C94)N2
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
4,18-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(32),6,8(31),9,11,13,15,17(30),20,22(29),23,25,27-tetradecaene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

572.19336 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.200636 186.9
[M+Na]+ 595.182578 195.9
[M-H]- 571.186084 187.1
[M+NH4]+ 590.227183 186.1
[M+K]+ 611.156518 188.1
[M+H-H2O]+ 555.190620 178.4
[M+HCOO]- 617.191561 189.2
[M+CH3COO]- 631.207211 190.6
[M+Na-2H]- 593.168026 186.1
[M]+ 572.19281142 188.8
[M]- 572.19390858 188.8
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.