CID 71310060

Aluminum 2,9,16,23-tetraphenoxy-29h,31h-phthalocyanine chloride

Structural Information

Molecular Formula
C56H38AlN8O4
SMILES
C1=CC=C(C=C1)OC2=CC3=C4NC(=C3C=C2)NC5=C6C=C(C=CC6=C7N5[Al+]N8C(=C9C=CC(=CC9=C8NC1=C2C=CC(=CC2=C(N1)N7)OC1=CC=CC=C1)OC1=CC=CC=C1)N4)OC1=CC=CC=C1
InChI
InChI=1S/C56H38N8O4.Al/c1-5-13-33(14-6-1)65-37-21-25-41-45(29-37)53-57-49(41)62-54-47-31-39(67-35-17-9-3-10-18-35)23-27-43(47)51(59-54)64-56-48-32-40(68-36-19-11-4-12-20-36)24-28-44(48)52(60-56)63-55-46-30-38(66-34-15-7-2-8-16-34)22-26-42(46)50(58-55)61-53;/h1-32,57,60-64H;/q-2;+3
InChIKey
SMDXTOXLOPHWQU-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

913.28314 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 914.29042 248.1
[M+Na]+ 936.27236 267.0
[M-H]- 912.27586 246.8
[M+NH4]+ 931.31696 254.6
[M+K]+ 952.24630 252.1
[M+H-H2O]+ 896.28040 229.9
[M+HCOO]- 958.28134 255.7
[M+CH3COO]- 972.29699 258.2
[M+Na-2H]- 934.25781 239.7
[M]+ 913.28259 292.4
[M]- 913.28369 292.4
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.