PubChemLite - Aminoviolanthrone (C34H17NO2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C6=C7C5=CC=C8C7=C(C=C6)C9=C(C8=O)C=CC(=C9)N)C2=O

InChI

InChI=1S/C34H17NO2/c35-16-5-6-25-28(15-16)23-10-9-20-19-8-7-18-17-3-1-2-4-24(17)33(36)26-13-11-21(29(19)31(18)26)22-12-14-27(34(25)37)32(23)30(20)22/h1-15H,35H2

InChIKey

VZMULMSIWMLZLC-UHFFFAOYSA-N

Compound name

8-aminononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(31),2,4,6(11),7,9,13,15,17,19,22,24,26,28(32),29,33-hexadecaene-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]+	472.13320	208.2
[M+Na]+	494.11514	216.4
[M-H]-	470.11864	214.7
[M+NH4]+	489.15974	221.5
[M+K]+	510.08908	208.0
[M+H-H2O]+	454.12318	191.5
[M+HCOO]-	516.12412	217.5
[M+CH3COO]-	530.13977	214.6
[M+Na-2H]-	492.10059	216.4
[M]+	471.12537	211.5
[M]-	471.12647	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.13320

208.2

[M+Na]+

494.11514

216.4

[M-H]-

470.11864

214.7

[M+NH4]+

489.15974

221.5

[M+K]+

510.08908

208.0

[M+H-H2O]+

454.12318

191.5

[M+HCOO]-

516.12412

217.5

[M+CH3COO]-

530.13977

214.6

[M+Na-2H]-

492.10059

216.4

[M]+

471.12537

211.5

[M]-

471.12647

211.5

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

Aminoviolanthrone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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