PubChemLite - Isoviolanthrone (C34H16O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C6=CC=C7C8=C(C=CC5=C68)C9=CC=CC=C9C7=O)C2=O

InChI

InChI=1S/C34H16O2/c35-33-25-7-3-1-5-17(25)19-9-11-21-24-14-16-28-32-20(18-6-2-4-8-26(18)34(28)36)10-12-22(30(24)32)23-13-15-27(33)31(19)29(21)23/h1-16H

InChIKey

BSIHWSXXPBAGTC-UHFFFAOYSA-N

Compound name

nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(30),2,4,6,8,10,13,15,17(31),18,20(32),21,23,25,28,33-hexadecaene-12,27-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]+	457.12230	212.4
[M+Na]+	479.10424	236.3
[M+NH4]+	474.14884	225.7
[M+K]+	495.07818	220.8
[M-H]-	455.10774	221.2
[M+Na-2H]-	477.08969	218.0
[M]+	456.11447	219.4
[M]-	456.11557	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.12230

212.4

[M+Na]+

479.10424

236.3

[M+NH4]+

474.14884

225.7

[M+K]+

495.07818

220.8

[M-H]-

455.10774

221.2

[M+Na-2H]-

477.08969

218.0

[M]+

456.11447

219.4

[M]-

456.11557

219.4

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

Isoviolanthrone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe