PubChemLite - Asterriquinone (C32H30N2O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C=C)N1C=C(C2=CC=CC=C21)C3=C(C(=O)C(=C(C3=O)O)C4=CN(C5=CC=CC=C54)C(C)(C)C=C)O

InChI

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

InChIKey

KMHWTYMNRHJTQG-UHFFFAOYSA-N

Compound name

2,5-dihydroxy-3,6-bis[1-(2-methylbut-3-en-2-yl)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]+	507.22783	231.2
[M+Na]+	529.20977	241.4
[M-H]-	505.21327	240.0
[M+NH4]+	524.25437	239.8
[M+K]+	545.18371	233.4
[M+H-H2O]+	489.21781	223.3
[M+HCOO]-	551.21875	244.7
[M+CH3COO]-	565.23440	244.4
[M+Na-2H]-	527.19522	228.6
[M]+	506.22000	236.8
[M]-	506.22110	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.22783

231.2

[M+Na]+

529.20977

241.4

[M-H]-

505.21327

240.0

[M+NH4]+

524.25437

239.8

[M+K]+

545.18371

233.4

[M+H-H2O]+

489.21781

223.3

[M+HCOO]-

551.21875

244.7

[M+CH3COO]-

565.23440

244.4

[M+Na-2H]-

527.19522

228.6

[M]+

506.22000

236.8

[M]-

506.22110

236.8

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

Asterriquinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe