PubChemLite - Paradone navy blue r (C31H14N2O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=CC=C4C5=C(C=CC(=C35)C2=O)C6=C7N4N=C8C7=C(C=C6)C(=O)C9=CC=CC=C98

InChI

InChI=1S/C31H14N2O2/c34-30-20-7-3-1-5-15(20)16-13-14-24-26-17(9-11-22(30)25(16)26)19-10-12-23-27-28(32-33(24)29(19)27)18-6-2-4-8-21(18)31(23)35/h1-14H

InChIKey

KQXAEVNNCQHYTP-UHFFFAOYSA-N

Compound name

2,33-diazanonacyclo[18.10.2.12,5.03,16.04,13.06,11.017,31.022,27.028,32]tritriaconta-1(30),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-pentadecaene-12,21-dione

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]+	447.11281	202.8
[M+Na]+	469.09475	215.1
[M-H]-	445.09825	209.7
[M+NH4]+	464.13935	217.3
[M+K]+	485.06869	205.7
[M+H-H2O]+	429.10279	187.3
[M+HCOO]-	491.10373	215.5
[M+CH3COO]-	505.11938	211.3
[M+Na-2H]-	467.08020	212.2
[M]+	446.10498	212.1
[M]-	446.10608	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.11281

202.8

[M+Na]+

469.09475

215.1

[M-H]-

445.09825

209.7

[M+NH4]+

464.13935

217.3

[M+K]+

485.06869

205.7

[M+H-H2O]+

429.10279

187.3

[M+HCOO]-

491.10373

215.5

[M+CH3COO]-

505.11938

211.3

[M+Na-2H]-

467.08020

212.2

[M]+

446.10498

212.1

[M]-

446.10608

212.1

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

Paradone navy blue r

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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