PubChemLite - Dehydrophthalocyanine (C32H16N8)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	513.15708	181.1
[M+Na]+	535.13902	192.7
[M-H]-	511.14252	182.1
[M+NH4]+	530.18362	189.0
[M+K]+	551.11296	185.3
[M+H-H2O]+	495.14706	174.6
[M+HCOO]-	557.14800	189.5
[M+CH3COO]-	571.16365	187.8
[M+Na-2H]-	533.12447	184.4
[M]+	512.14925	187.7
[M]-	512.15035	187.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.15708

181.1

[M+Na]+

535.13902

192.7

[M-H]-

511.14252

182.1

[M+NH4]+

530.18362

189.0

[M+K]+

551.11296

185.3

[M+H-H2O]+

495.14706

174.6

[M+HCOO]-

557.14800

189.5

[M+CH3COO]-

571.16365

187.8

[M+Na-2H]-

533.12447

184.4

[M]+

512.14925

187.7

[M]-

512.15035

187.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Dehydrophthalocyanine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe