PubChemLite - 148356-00-7 (C31H26N2O10)

Structural Information

Molecular Formula

SMILES

C1CC(=O)N(C1=O)OC(=O)CCCCCNC(=O)C2=CC3=C(C=C2)C4(C5=C(C=C(C=C5)O)OC6=C4C=CC(=C6)O)OC3=O

InChI

InChI=1S/C31H26N2O10/c34-18-6-9-22-24(15-18)41-25-16-19(35)7-10-23(25)31(22)21-8-5-17(14-20(21)30(40)42-31)29(39)32-13-3-1-2-4-28(38)43-33-26(36)11-12-27(33)37/h5-10,14-16,34-35H,1-4,11-13H2,(H,32,39)

InChIKey

HLIXCCAGPHVPIS-UHFFFAOYSA-N

Compound name

(2,5-dioxopyrrolidin-1-yl) 6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexanoate

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]+	587.16603	230.7
[M+Na]+	609.14797	235.2
[M-H]-	585.15147	239.5
[M+NH4]+	604.19257	235.9
[M+K]+	625.12191	234.5
[M+H-H2O]+	569.15601	223.0
[M+HCOO]-	631.15695	239.6
[M+CH3COO]-	645.17260	257.5
[M+Na-2H]-	607.13342	229.0
[M]+	586.15820	236.2
[M]-	586.15930	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.16603

230.7

[M+Na]+

609.14797

235.2

[M-H]-

585.15147

239.5

[M+NH4]+

604.19257

235.9

[M+K]+

625.12191

234.5

[M+H-H2O]+

569.15601

223.0

[M+HCOO]-

631.15695

239.6

[M+CH3COO]-

645.17260

257.5

[M+Na-2H]-

607.13342

229.0

[M]+

586.15820

236.2

[M]-

586.15930

236.2

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

148356-00-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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