Quinone b1-4 (C32H30N2O4)

Structural Information

Molecular Formula

SMILES

CC1(CCC2=C3N1C=C(C3=CC=C2)C4=C(C(=O)C(=C(C4=O)O)C5=C(NC6=CC=CC=C65)C(C)(C)C=C)O)C

InChI

InChI=1S/C32H30N2O4/c1-6-31(2,3)30-22(19-11-7-8-13-21(19)33-30)24-28(37)26(35)23(27(36)29(24)38)20-16-34-25-17(10-9-12-18(20)25)14-15-32(34,4)5/h6-13,16,33,35,38H,1,14-15H2,2-5H3

InChIKey

FBIKJOKQNGPVJM-UHFFFAOYSA-N

Compound name

2-(11,11-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3,6-dihydroxy-5-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-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]+	507.227826	229.5
[M+Na]+	529.209768	239.8
[M-H]-	505.213274	236.9
[M+NH4]+	524.254373	240.6
[M+K]+	545.183708	231.1
[M+H-H2O]+	489.217810	221.0
[M+HCOO]-	551.218751	239.7
[M+CH3COO]-	565.234401	236.7
[M+Na-2H]-	527.195216	226.8
[M]+	506.22000142	233.2
[M]-	506.22109858	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.227826

229.5

[M+Na]+

529.209768

239.8

[M-H]-

505.213274

236.9

[M+NH4]+

524.254373

240.6

[M+K]+

545.183708

231.1

[M+H-H2O]+

489.217810

221.0

[M+HCOO]-

551.218751

239.7

[M+CH3COO]-

565.234401

236.7

[M+Na-2H]-

527.195216

226.8

[M]+

506.22000142

233.2

[M]-

506.22109858

233.2

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

Quinone b1-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe