PubChemLite - 10126-90-6 (C29H18N2O17S4)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=C3C=CC(=C(C3=C2OS(=O)(=O)O)N)C4=NC5=CC6=C(C7=CC=CC=C7C(=C6C=C5O4)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O

InChI

InChI=1S/C29H18N2O17S4/c30-24-18(10-9-17-23(24)28(48-52(41,42)43)16-8-4-3-7-15(16)25(17)45-49(32,33)34)29-31-21-11-19-20(12-22(21)44-29)27(47-51(38,39)40)14-6-2-1-5-13(14)26(19)46-50(35,36)37/h1-12H,30H2,(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)

InChIKey

QZXVIVPPIIRMCP-UHFFFAOYSA-N

Compound name

[2-(1-amino-9,10-disulfooxyanthracen-2-yl)-5-sulfooxynaphtho[3,2-f][1,3]benzoxazol-10-yl] hydrogen sulfate

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]+	794.95613	253.1
[M+Na]+	816.93807	268.0
[M-H]-	792.94157	256.7
[M+NH4]+	811.98267	260.1
[M+K]+	832.91201	256.0
[M+H-H2O]+	776.94611	244.9
[M+HCOO]-	838.94705	261.4
[M+CH3COO]-	852.96270	264.4
[M+Na-2H]-	814.92352	262.1
[M]+	793.94830	287.5
[M]-	793.94940	287.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

794.95613

253.1

[M+Na]+

816.93807

268.0

[M-H]-

792.94157

256.7

[M+NH4]+

811.98267

260.1

[M+K]+

832.91201

256.0

[M+H-H2O]+

776.94611

244.9

[M+HCOO]-

838.94705

261.4

[M+CH3COO]-

852.96270

264.4

[M+Na-2H]-

814.92352

262.1

[M]+

793.94830

287.5

[M]-

793.94940

287.5

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

10126-90-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe