PubChemLite - 56489-20-4 (C34H34N2O4)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=CC2=C(C=C1)NC=C2C3=C(C(=O)C(=C(C3=O)OC)C4=CNC5=C4C=C(C=C5)CC=C(C)C)OC)C

InChI

InChI=1S/C34H34N2O4/c1-19(2)7-9-21-11-13-27-23(15-21)25(17-35-27)29-31(37)34(40-6)30(32(38)33(29)39-5)26-18-36-28-14-12-22(16-24(26)28)10-8-20(3)4/h7-8,11-18,35-36H,9-10H2,1-6H3

InChIKey

YCLDWXNPPQFVMS-UHFFFAOYSA-N

Compound name

2,5-dimethoxy-3,6-bis[5-(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]+	535.25911	237.8
[M+Na]+	557.24105	246.1
[M-H]-	533.24455	245.8
[M+NH4]+	552.28565	245.1
[M+K]+	573.21499	237.2
[M+H-H2O]+	517.24909	228.5
[M+HCOO]-	579.25003	252.1
[M+CH3COO]-	593.26568	249.5
[M+Na-2H]-	555.22650	229.3
[M]+	534.25128	243.6
[M]-	534.25238	243.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.25911

237.8

[M+Na]+

557.24105

246.1

[M-H]-

533.24455

245.8

[M+NH4]+

552.28565

245.1

[M+K]+

573.21499

237.2

[M+H-H2O]+

517.24909

228.5

[M+HCOO]-

579.25003

252.1

[M+CH3COO]-

593.26568

249.5

[M+Na-2H]-

555.22650

229.3

[M]+

534.25128

243.6

[M]-

534.25238

243.6

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

56489-20-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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