PubChemLite - Schembl11798252 (C37H56N4O4)

Structural Information

Molecular Formula

SMILES

CCCCN(CCCC)CCCNC(=O)C1=CC2=C(C=C1)OC3=C(C2=O)C=C(C=C3)C(=O)NCCCN(CCCC)CCCC

InChI

InChI=1S/C37H56N4O4/c1-5-9-21-40(22-10-6-2)25-13-19-38-36(43)29-15-17-33-31(27-29)35(42)32-28-30(16-18-34(32)45-33)37(44)39-20-14-26-41(23-11-7-3)24-12-8-4/h15-18,27-28H,5-14,19-26H2,1-4H3,(H,38,43)(H,39,44)

InChIKey

MSBPFGNACOWKNV-UHFFFAOYSA-N

Compound name

2-N,7-N-bis[3-(dibutylamino)propyl]-9-oxoxanthene-2,7-dicarboxamide

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]+	621.43748	267.8
[M+Na]+	643.41942	266.1
[M-H]-	619.42292	272.8
[M+NH4]+	638.46402	269.9
[M+K]+	659.39336	263.3
[M+H-H2O]+	603.42746	254.7
[M+HCOO]-	665.42840	286.2
[M+CH3COO]-	679.44405	286.4
[M+Na-2H]-	641.40487	264.4
[M]+	620.42965	279.3
[M]-	620.43075	279.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.43748

267.8

[M+Na]+

643.41942

266.1

[M-H]-

619.42292

272.8

[M+NH4]+

638.46402

269.9

[M+K]+

659.39336

263.3

[M+H-H2O]+

603.42746

254.7

[M+HCOO]-

665.42840

286.2

[M+CH3COO]-

679.44405

286.4

[M+Na-2H]-

641.40487

264.4

[M]+

620.42965

279.3

[M]-

620.43075

279.3

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

Schembl11798252

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe