PubChemLite - Einecs 252-547-1 (C29H34N3O2)

Structural Information

Molecular Formula

SMILES

CC(C)NC1=C2C(=C(C=C1)NCCC[N+](C)(C)CC3=CC=CC=C3)C(=O)C4=CC=CC=C4C2=O

InChI

InChI=1S/C29H33N3O2/c1-20(2)31-25-16-15-24(26-27(25)29(34)23-14-9-8-13-22(23)28(26)33)30-17-10-18-32(3,4)19-21-11-6-5-7-12-21/h5-9,11-16,20H,10,17-19H2,1-4H3,(H-,30,31,33,34)/p+1

InChIKey

HJNTXYXDMWPZEX-UHFFFAOYSA-O

Compound name

benzyl-[3-[[9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]propyl]-dimethylazanium

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]+	457.27238	214.1
[M+Na]+	479.25432	217.3
[M-H]-	455.25782	222.3
[M+NH4]+	474.29892	223.9
[M+K]+	495.22826	206.0
[M+H-H2O]+	439.26236	205.9
[M+HCOO]-	501.26330	232.6
[M+CH3COO]-	515.27895	242.2
[M+Na-2H]-	477.23977	219.9
[M]+	456.26455	214.2
[M]-	456.26565	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.27238

214.1

[M+Na]+

479.25432

217.3

[M-H]-

455.25782

222.3

[M+NH4]+

474.29892

223.9

[M+K]+

495.22826

206.0

[M+H-H2O]+

439.26236

205.9

[M+HCOO]-

501.26330

232.6

[M+CH3COO]-

515.27895

242.2

[M+Na-2H]-

477.23977

219.9

[M]+

456.26455

214.2

[M]-

456.26565

214.2

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

Einecs 252-547-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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