CID 86280045

Phthalocyanine

Structural Information

Molecular Formula
C32H18N8
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/C32H18N8/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/h1-16H,(H2,33,34,35,36,37,38,39,40)
InChIKey
IEQIEDJGQAUEQZ-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

2222
References

34721
Patents

514.16547 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.17275 181.5
[M+Na]+ 537.15469 193.0
[M-H]- 513.15819 182.4
[M+NH4]+ 532.19929 189.3
[M+K]+ 553.12863 185.7
[M+H-H2O]+ 497.16273 174.9
[M+HCOO]- 559.16367 189.9
[M+CH3COO]- 573.17932 188.1
[M+Na-2H]- 535.14014 184.7
[M]+ 514.16492 188.0
[M]- 514.16602 188.0
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

patents stripe