PubChemLite - 92557-80-7 (C25H15NO9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H15NO9/c27-13-2-5-17-19(10-13)33-20-11-14(28)3-6-18(20)25(17)16-4-1-12(9-15(16)24(32)34-25)23(31)35-26-21(29)7-8-22(26)30/h1-6,9-11,27-28H,7-8H2

InChIKey

GECIDMICWWDIBO-UHFFFAOYSA-N

Compound name

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

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]+	474.08196	202.8
[M+Na]+	496.06390	212.0
[M-H]-	472.06740	213.1
[M+NH4]+	491.10850	213.6
[M+K]+	512.03784	210.4
[M+H-H2O]+	456.07194	196.0
[M+HCOO]-	518.07288	213.8
[M+CH3COO]-	532.08853	212.1
[M+Na-2H]-	494.04935	203.1
[M]+	473.07413	207.3
[M]-	473.07523	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.08196

202.8

[M+Na]+

496.06390

212.0

[M-H]-

472.06740

213.1

[M+NH4]+

491.10850

213.6

[M+K]+

512.03784

210.4

[M+H-H2O]+

456.07194

196.0

[M+HCOO]-

518.07288

213.8

[M+CH3COO]-

532.08853

212.1

[M+Na-2H]-

494.04935

203.1

[M]+

473.07413

207.3

[M]-

473.07523

207.3

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

92557-80-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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