PubChemLite - 65271-76-3 (C34H34N2O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CCNC2=C3C(=C(C=C2)NCCC4=CC(=C(C=C4)OC)OC)C(=O)C5=CC=CC=C5C3=O)OC

InChI

InChI=1S/C34H34N2O6/c1-39-27-13-9-21(19-29(27)41-3)15-17-35-25-11-12-26(36-18-16-22-10-14-28(40-2)30(20-22)42-4)32-31(25)33(37)23-7-5-6-8-24(23)34(32)38/h5-14,19-20,35-36H,15-18H2,1-4H3

InChIKey

KKQFYAVZLHDHDP-UHFFFAOYSA-N

Compound name

1,4-bis[2-(3,4-dimethoxyphenyl)ethylamino]anthracene-9,10-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]+	567.24898	241.2
[M+Na]+	589.23092	246.2
[M-H]-	565.23442	251.6
[M+NH4]+	584.27552	245.8
[M+K]+	605.20486	241.7
[M+H-H2O]+	549.23896	227.2
[M+HCOO]-	611.23990	259.7
[M+CH3COO]-	625.25555	265.4
[M+Na-2H]-	587.21637	241.2
[M]+	566.24115	248.4
[M]-	566.24225	248.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.24898

241.2

[M+Na]+

589.23092

246.2

[M-H]-

565.23442

251.6

[M+NH4]+

584.27552

245.8

[M+K]+

605.20486

241.7

[M+H-H2O]+

549.23896

227.2

[M+HCOO]-

611.23990

259.7

[M+CH3COO]-

625.25555

265.4

[M+Na-2H]-

587.21637

241.2

[M]+

566.24115

248.4

[M]-

566.24225

248.4

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

65271-76-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe