PubChemLite - Schembl11797128 (C37H54N2O6)

Structural Information

Molecular Formula

SMILES

CCCCN(CCCC)CCCOC(=O)C1=CC2=C(C=C1)OC3=C(C2=O)C=C(C=C3)C(=O)OCCCN(CCCC)CCCC

InChI

InChI=1S/C37H54N2O6/c1-5-9-19-38(20-10-6-2)23-13-25-43-36(41)29-15-17-33-31(27-29)35(40)32-28-30(16-18-34(32)45-33)37(42)44-26-14-24-39(21-11-7-3)22-12-8-4/h15-18,27-28H,5-14,19-26H2,1-4H3

InChIKey

QVHNPKQERKQSBS-UHFFFAOYSA-N

Compound name

bis[3-(dibutylamino)propyl] 9-oxoxanthene-2,7-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]+	623.40548	267.1
[M+Na]+	645.38742	266.7
[M-H]-	621.39092	272.2
[M+NH4]+	640.43202	269.5
[M+K]+	661.36136	264.8
[M+H-H2O]+	605.39546	254.1
[M+HCOO]-	667.39640	283.8
[M+CH3COO]-	681.41205	279.9
[M+Na-2H]-	643.37287	262.7
[M]+	622.39765	282.7
[M]-	622.39875	282.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.40548

267.1

[M+Na]+

645.38742

266.7

[M-H]-

621.39092

272.2

[M+NH4]+

640.43202

269.5

[M+K]+

661.36136

264.8

[M+H-H2O]+

605.39546

254.1

[M+HCOO]-

667.39640

283.8

[M+CH3COO]-

681.41205

279.9

[M+Na-2H]-

643.37287

262.7

[M]+

622.39765

282.7

[M]-

622.39875

282.7

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

Schembl11797128

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe