PubChemLite - Bis[5-(dimethylamino)-2,2-dimethyl-pentyl] fluoranthene-3,9-dicarboxylate (C36H48N2O4)

Structural Information

Molecular Formula

SMILES

CC(C)(CCCN(C)C)COC(=O)C1=CC2=C(C=C1)C3=CC=CC4=C(C=CC2=C43)C(=O)OCC(C)(C)CCCN(C)C

InChI

InChI=1S/C36H48N2O4/c1-35(2,18-10-20-37(5)6)23-41-33(39)25-14-15-26-27-12-9-13-28-30(17-16-29(32(27)28)31(26)22-25)34(40)42-24-36(3,4)19-11-21-38(7)8/h9,12-17,22H,10-11,18-21,23-24H2,1-8H3

InChIKey

DRJNYJRDSQEEQX-UHFFFAOYSA-N

Compound name

bis[5-(dimethylamino)-2,2-dimethylpentyl] fluoranthene-3,9-dicarboxylate

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]+	573.36868	253.8
[M+Na]+	595.35062	254.1
[M-H]-	571.35412	259.4
[M+NH4]+	590.39522	262.8
[M+K]+	611.32456	252.0
[M+H-H2O]+	555.35866	244.7
[M+HCOO]-	617.35960	267.0
[M+CH3COO]-	631.37525	273.0
[M+Na-2H]-	593.33607	252.0
[M]+	572.36085	265.4
[M]-	572.36195	265.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.36868

253.8

[M+Na]+

595.35062

254.1

[M-H]-

571.35412

259.4

[M+NH4]+

590.39522

262.8

[M+K]+

611.32456

252.0

[M+H-H2O]+

555.35866

244.7

[M+HCOO]-

617.35960

267.0

[M+CH3COO]-

631.37525

273.0

[M+Na-2H]-

593.33607

252.0

[M]+

572.36085

265.4

[M]-

572.36195

265.4

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

Bis[5-(dimethylamino)-2,2-dimethyl-pentyl] fluoranthene-3,9-dicarboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe