PubChemLite - Idbvcyvkzwvrkl-uhfffaoysa-l (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]+	563.11482	220.2
[M+Na]+	585.09676	231.9
[M-H]-	561.10026	214.3
[M+NH4]+	580.14136	229.5
[M+K]+	601.07070	228.1
[M+H-H2O]+	545.10480	217.0
[M+HCOO]-	607.10574	226.0
[M+CH3COO]-	621.12139	225.8
[M+Na-2H]-	583.08221	218.7
[M]+	562.10699	224.7
[M]-	562.10809	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.11482

220.2

[M+Na]+

585.09676

231.9

[M-H]-

561.10026

214.3

[M+NH4]+

580.14136

229.5

[M+K]+

601.07070

228.1

[M+H-H2O]+

545.10480

217.0

[M+HCOO]-

607.10574

226.0

[M+CH3COO]-

621.12139

225.8

[M+Na-2H]-

583.08221

218.7

[M]+

562.10699

224.7

[M]-

562.10809

224.7

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

Idbvcyvkzwvrkl-uhfffaoysa-l

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe