PubChemLite - 72845-94-4 (C20H13NO10S2)

Structural Information

Molecular Formula

SMILES

C1=CC2=C3C(=CC=C4C3=C1C5=C(O4)C(=CC(=C5)S(=O)(=O)O)S(=O)(=O)O)C(=O)N(C2=O)CCO

InChI

InChI=1S/C20H13NO10S2/c22-6-5-21-19(23)11-2-1-10-13-7-9(32(25,26)27)8-15(33(28,29)30)18(13)31-14-4-3-12(20(21)24)16(11)17(10)14/h1-4,7-8,22H,5-6H2,(H,25,26,27)(H,28,29,30)

InChIKey

CPAHWCXCAXMVFR-UHFFFAOYSA-N

Compound name

14-(2-hydroxyethyl)-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-4,6-disulfonic 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]+	492.00536	208.0
[M+Na]+	513.98730	222.2
[M+NH4]+	509.03190	211.9
[M+K]+	529.96124	215.0
[M-H]-	489.99080	207.4
[M+Na-2H]-	511.97275	209.7
[M]+	490.99753	210.9
[M]-	490.99863	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.00536

208.0

[M+Na]+

513.98730

222.2

[M+NH4]+

509.03190

211.9

[M+K]+

529.96124

215.0

[M-H]-

489.99080

207.4

[M+Na-2H]-

511.97275

209.7

[M]+

490.99753

210.9

[M]-

490.99863

210.9

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

72845-94-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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