PubChemLite - Asterriquinone ct5 (C32H30N2O4)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C2=CC=CC=C2N1)C3=C(C(=O)C(=C(C3=O)O)C4=C(NC5=CC=CC=C54)CC=C(C)C)O)C

InChI

InChI=1S/C32H30N2O4/c1-17(2)13-15-23-25(19-9-5-7-11-21(19)33-23)27-29(35)31(37)28(32(38)30(27)36)26-20-10-6-8-12-22(20)34-24(26)16-14-18(3)4/h5-14,33-35,38H,15-16H2,1-4H3

InChIKey

UVEJUMDZGOFSGL-UHFFFAOYSA-N

Compound name

2,5-dihydroxy-3,6-bis[2-(3-methylbut-2-enyl)-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]+	507.22783	228.6
[M+Na]+	529.20977	237.0
[M-H]-	505.21327	234.5
[M+NH4]+	524.25437	235.8
[M+K]+	545.18371	227.2
[M+H-H2O]+	489.21781	220.5
[M+HCOO]-	551.21875	240.7
[M+CH3COO]-	565.23440	235.0
[M+Na-2H]-	527.19522	220.7
[M]+	506.22000	230.6
[M]-	506.22110	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.22783

228.6

[M+Na]+

529.20977

237.0

[M-H]-

505.21327

234.5

[M+NH4]+

524.25437

235.8

[M+K]+

545.18371

227.2

[M+H-H2O]+

489.21781

220.5

[M+HCOO]-

551.21875

240.7

[M+CH3COO]-

565.23440

235.0

[M+Na-2H]-

527.19522

220.7

[M]+

506.22000

230.6

[M]-

506.22110

230.6

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

Asterriquinone ct5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe