PubChemLite - Demethylasterriquinone b1 (C32H30N2O4)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C2C(=CC=C1)C(=CN2)C3=C(C(=O)C(=C(C3=O)O)C4=C(NC5=CC=CC=C54)C(C)(C)C=C)O)C

InChI

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

InChIKey

XMGNJVXBPZAETK-UHFFFAOYSA-N

Compound name

2,5-dihydroxy-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-6-[7-(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	229.8
[M+Na]+	529.20977	238.6
[M-H]-	505.21327	235.9
[M+NH4]+	524.25437	237.0
[M+K]+	545.18371	229.1
[M+H-H2O]+	489.21781	222.2
[M+HCOO]-	551.21875	241.2
[M+CH3COO]-	565.23440	240.4
[M+Na-2H]-	527.19522	224.2
[M]+	506.22000	231.9
[M]-	506.22110	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.22783

229.8

[M+Na]+

529.20977

238.6

[M-H]-

505.21327

235.9

[M+NH4]+

524.25437

237.0

[M+K]+

545.18371

229.1

[M+H-H2O]+

489.21781

222.2

[M+HCOO]-

551.21875

241.2

[M+CH3COO]-

565.23440

240.4

[M+Na-2H]-

527.19522

224.2

[M]+

506.22000

231.9

[M]-

506.22110

231.9

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

Demethylasterriquinone b1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe