PubChemLite - Isoarq (C32H30N2O4)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C2=CC=CC=C2N1)C3=C(C(=O)C(=C(C3=O)O)C4=CN(C5=CC=CC=C54)C(C)(C)C=C)O)C

InChI

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

InChIKey

TUPLQPTWXCZPJD-UHFFFAOYSA-N

Compound name

2,5-dihydroxy-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]-6-[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	230.0
[M+Na]+	529.20977	239.3
[M-H]-	505.21327	237.3
[M+NH4]+	524.25437	237.9
[M+K]+	545.18371	230.3
[M+H-H2O]+	489.21781	222.0
[M+HCOO]-	551.21875	242.8
[M+CH3COO]-	565.23440	242.2
[M+Na-2H]-	527.19522	224.7
[M]+	506.22000	233.8
[M]-	506.22110	233.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.22783

230.0

[M+Na]+

529.20977

239.3

[M-H]-

505.21327

237.3

[M+NH4]+

524.25437

237.9

[M+K]+

545.18371

230.3

[M+H-H2O]+

489.21781

222.0

[M+HCOO]-

551.21875

242.8

[M+CH3COO]-

565.23440

242.2

[M+Na-2H]-

527.19522

224.7

[M]+

506.22000

233.8

[M]-

506.22110

233.8

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

Isoarq

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe