PubChemLite - Violanthrone, nitro- (C34H15NO4)

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+](=O)[O-])C2=O

InChI

InChI=1S/C34H15NO4/c36-33-24-4-2-1-3-17(24)18-7-8-19-20-9-10-23-28-15-16(35(38)39)5-6-25(28)34(37)27-14-12-22(30(20)32(23)27)21-11-13-26(33)31(18)29(19)21/h1-15H

InChIKey

JMLRQFUKQHMMLV-UHFFFAOYSA-N

Compound name

8-nitrononacyclo[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]+	502.10738	210.3
[M+Na]+	524.08932	214.9
[M-H]-	500.09282	216.5
[M+NH4]+	519.13392	220.9
[M+K]+	540.06326	204.6
[M+H-H2O]+	484.09736	196.4
[M+HCOO]-	546.09830	219.1
[M+CH3COO]-	560.11395	215.5
[M+Na-2H]-	522.07477	220.3
[M]+	501.09955	213.3
[M]-	501.10065	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.10738

210.3

[M+Na]+

524.08932

214.9

[M-H]-

500.09282

216.5

[M+NH4]+

519.13392

220.9

[M+K]+

540.06326

204.6

[M+H-H2O]+

484.09736

196.4

[M+HCOO]-

546.09830

219.1

[M+CH3COO]-

560.11395

215.5

[M+Na-2H]-

522.07477

220.3

[M]+

501.09955

213.3

[M]-

501.10065

213.3

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

Violanthrone, nitro-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe