PubChemLite - 5-maleimidoeosin (C24H9Br4NO7)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1N2C(=O)C=CC2=O)C(=O)O)C3=C4C=C(C(=O)C(=C4OC5=C(C(=C(C=C35)Br)O)Br)Br)Br

InChI

InChI=1S/C24H9Br4NO7/c25-13-6-11-17(9-2-1-8(5-10(9)24(34)35)29-15(30)3-4-16(29)31)12-7-14(26)21(33)19(28)23(12)36-22(11)18(27)20(13)32/h1-7,32H,(H,34,35)

InChIKey

HHXBZYYFXVVANX-UHFFFAOYSA-N

Compound name

5-(2,5-dioxopyrrol-1-yl)-2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

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]+	739.71852	182.5
[M+Na]+	761.70046	185.8
[M-H]-	737.70396	187.7
[M+NH4]+	756.74506	187.5
[M+K]+	777.67440	177.4
[M+H-H2O]+	721.70850	199.3
[M+HCOO]-	783.70944	184.5
[M+CH3COO]-	797.72509	187.2
[M+Na-2H]-	759.68591	180.8
[M]+	738.71069	221.2
[M]-	738.71179	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

739.71852

182.5

[M+Na]+

761.70046

185.8

[M-H]-

737.70396

187.7

[M+NH4]+

756.74506

187.5

[M+K]+

777.67440

177.4

[M+H-H2O]+

721.70850

199.3

[M+HCOO]-

783.70944

184.5

[M+CH3COO]-

797.72509

187.2

[M+Na-2H]-

759.68591

180.8

[M]+

738.71069

221.2

[M]-

738.71179

221.2

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

5-maleimidoeosin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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