PubChemLite - 71156-05-3 (C38H68N8O2)

Structural Information

Molecular Formula

SMILES

C[N+](C)(C)CCCNC1=C2C(=C(C=C1)NCCC[N+](C)(C)C)C(=O)C3=C(C=CC(=C3C2=O)NCCC[N+](C)(C)C)NCCC[N+](C)(C)C

InChI

InChI=1S/C38H66N8O2/c1-43(2,3)25-13-21-39-29-17-18-30(40-22-14-26-44(4,5)6)34-33(29)37(47)35-31(41-23-15-27-45(7,8)9)19-20-32(36(35)38(34)48)42-24-16-28-46(10,11)12/h17-20H,13-16,21-28H2,1-12H3,(H2-2,39,40,41,42,47,48)/q+2/p+2

InChIKey

XCTGJPRPOPCYEQ-UHFFFAOYSA-P

Compound name

3-[[9,10-dioxo-4,5,8-tris[3-(trimethylazaniumyl)propylamino]anthracen-1-yl]amino]propyl-trimethylazanium

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]+	669.55378	340.8
[M+Na]+	691.53572	353.1
[M-H]-	667.53922	352.8
[M+NH4]+	686.58032	342.7
[M+K]+	707.50966	340.1
[M+H-H2O]+	651.54376	316.2
[M+HCOO]-	713.54470	368.2
[M+CH3COO]-	727.56035	279.8
[M+Na-2H]-	689.52117	322.6
[M]+	668.54595	327.1
[M]-	668.54705	327.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

669.55378

340.8

[M+Na]+

691.53572

353.1

[M-H]-

667.53922

352.8

[M+NH4]+

686.58032

342.7

[M+K]+

707.50966

340.1

[M+H-H2O]+

651.54376

316.2

[M+HCOO]-

713.54470

368.2

[M+CH3COO]-

727.56035

279.8

[M+Na-2H]-

689.52117

322.6

[M]+

668.54595

327.1

[M]-

668.54705

327.1

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

71156-05-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe