PubChemLite - Ec 418-010-2 (C52H60N2O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)NC1=C2C(=C(C=C1)C3=C4C(=C(C=C3)NC(=O)CCCCCCCCCCC)C(=O)C5=CC=CC=C5C4=O)C(=O)C6=CC=CC=C6C2=O

InChI

InChI=1S/C52H60N2O6/c1-3-5-7-9-11-13-15-17-19-29-43(55)53-41-33-31-35(45-47(41)51(59)39-27-23-21-25-37(39)49(45)57)36-32-34-42(54-44(56)30-20-18-16-14-12-10-8-6-4-2)48-46(36)50(58)38-26-22-24-28-40(38)52(48)60/h21-28,31-34H,3-20,29-30H2,1-2H3,(H,53,55)(H,54,56)

InChIKey

ZKKKLLCZQLMYEQ-UHFFFAOYSA-N

Compound name

N-[4-[4-(dodecanoylamino)-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracen-1-yl]dodecanamide

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]+	809.45238	304.9
[M+Na]+	831.43432	301.6
[M-H]-	807.43782	308.9
[M+NH4]+	826.47892	300.1
[M+K]+	847.40826	294.2
[M+H-H2O]+	791.44236	288.4
[M+HCOO]-	853.44330	311.0
[M+CH3COO]-	867.45895	313.4
[M+Na-2H]-	829.41977	296.2
[M]+	808.44455	311.0
[M]-	808.44565	311.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

809.45238

304.9

[M+Na]+

831.43432

301.6

[M-H]-

807.43782

308.9

[M+NH4]+

826.47892

300.1

[M+K]+

847.40826

294.2

[M+H-H2O]+

791.44236

288.4

[M+HCOO]-

853.44330

311.0

[M+CH3COO]-

867.45895

313.4

[M+Na-2H]-

829.41977

296.2

[M]+

808.44455

311.0

[M]-

808.44565

311.0

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

Ec 418-010-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe