Hinnuliquinone (C32H30N2O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C=C)C1=C(C2=CC=CC=C2N1)C3=C(C(=O)C(=C(C3=O)O)C4=C(NC5=CC=CC=C54)C(C)(C)C=C)O

InChI

InChI=1S/C32H30N2O4/c1-7-31(3,4)29-21(17-13-9-11-15-19(17)33-29)23-25(35)27(37)24(28(38)26(23)36)22-18-14-10-12-16-20(18)34-30(22)32(5,6)8-2/h7-16,33-35,38H,1-2H2,3-6H3

InChIKey

HJSNPRGJVAICCM-UHFFFAOYSA-N

Compound name

2,5-dihydroxy-3,6-bis[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	230.9
[M+Na]+	529.209768	240.1
[M-H]-	505.213274	237.1
[M+NH4]+	524.254373	238.2
[M+K]+	545.183708	230.9
[M+H-H2O]+	489.217810	223.8
[M+HCOO]-	551.218751	241.5
[M+CH3COO]-	565.234401	240.6
[M+Na-2H]-	527.195216	227.7
[M]+	506.22000142	233.1
[M]-	506.22109858	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.227826

230.9

[M+Na]+

529.209768

240.1

[M-H]-

505.213274

237.1

[M+NH4]+

524.254373

238.2

[M+K]+

545.183708

230.9

[M+H-H2O]+

489.217810

223.8

[M+HCOO]-

551.218751

241.5

[M+CH3COO]-

565.234401

240.6

[M+Na-2H]-

527.195216

227.7

[M]+

506.22000142

233.1

[M]-

506.22109858

233.1

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

Hinnuliquinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe