CID 129638085

Dehydrophthalocyanine

Structural Information

Molecular Formula
C32H16N8
SMILES
C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC#CC6=C(N5)N=C7C8=CC=CC=C8C(=N7)N=C2N3)C9=CC=CC=C94
InChI
InChI=1S/C32H16N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h1-7,9-15H,(H2,33,34,35,36,37,38,39,40)
InChIKey
ZETFJCOBPQNMFJ-UHFFFAOYSA-N
Compound name
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-octadecaen-7-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1357
References

0
Patents

512.1498 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.15708 215.6
[M+Na]+ 535.13902 235.3
[M+NH4]+ 530.18362 223.4
[M+K]+ 551.11296 231.6
[M-H]- 511.14252 218.5
[M+Na-2H]- 533.12447 217.6
[M]+ 512.14925 219.6
[M]- 512.15035 219.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.