Aeol-11207 (C26H16F6N4O4)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=C2C=CC(=C(C3=NC(=C(C4=NC(=C(C5=CC=C1N5)C(F)(F)F)C=C4)C(=O)OC)C=C3)C(F)(F)F)N2

InChI

InChI=1S/C26H16F6N4O4/c1-39-23(37)19-11-3-7-15(33-11)21(25(27,28)29)17-9-5-13(35-17)20(24(38)40-2)14-6-10-18(36-14)22(26(30,31)32)16-8-4-12(19)34-16/h3-10,33-34H,1-2H3

InChIKey

PNKNNZITDUEKQW-UHFFFAOYSA-N

Compound name

dimethyl 10,20-bis(trifluoromethyl)-21,22-dihydroporphyrin-5,15-dicarboxylate

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]+	563.114816	220.2
[M+Na]+	585.096758	231.9
[M-H]-	561.100264	214.3
[M+NH4]+	580.141363	229.5
[M+K]+	601.070698	228.1
[M+H-H2O]+	545.104800	217.0
[M+HCOO]-	607.105741	226.0
[M+CH3COO]-	621.121391	225.8
[M+Na-2H]-	583.082206	218.7
[M]+	562.10699142	224.7
[M]-	562.10808858	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.114816

220.2

[M+Na]+

585.096758

231.9

[M-H]-

561.100264

214.3

[M+NH4]+

580.141363

229.5

[M+K]+

601.070698

228.1

[M+H-H2O]+

545.104800

217.0

[M+HCOO]-

607.105741

226.0

[M+CH3COO]-

621.121391

225.8

[M+Na-2H]-

583.082206

218.7

[M]+

562.10699142

224.7

[M]-

562.10808858

224.7

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

Aeol-11207

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe