PubChemLite - Einecs 261-721-6 (C21H15NO7S)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1)OC3=CC=C4C5=C(C=CC2=C35)C(=O)N(C4=O)CCS(=O)(=O)O

InChI

InChI=1S/C21H15NO7S/c1-28-11-2-6-16-15(10-11)12-3-4-13-18-14(5-7-17(29-16)19(12)18)21(24)22(20(13)23)8-9-30(25,26)27/h2-7,10H,8-9H2,1H3,(H,25,26,27)

InChIKey

OLYCZVDYVLJVAE-UHFFFAOYSA-N

Compound name

2-(4-methoxy-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-octaen-14-yl)ethanesulfonic 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]+	426.06420	196.7
[M+Na]+	448.04614	209.2
[M-H]-	424.04964	201.9
[M+NH4]+	443.09074	208.3
[M+K]+	464.02008	206.2
[M+H-H2O]+	408.05418	187.6
[M+HCOO]-	470.05512	208.4
[M+CH3COO]-	484.07077	207.0
[M+Na-2H]-	446.03159	207.6
[M]+	425.05637	211.1
[M]-	425.05747	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.06420

196.7

[M+Na]+

448.04614

209.2

[M-H]-

424.04964

201.9

[M+NH4]+

443.09074

208.3

[M+K]+

464.02008

206.2

[M+H-H2O]+

408.05418

187.6

[M+HCOO]-

470.05512

208.4

[M+CH3COO]-

484.07077

207.0

[M+Na-2H]-

446.03159

207.6

[M]+

425.05637

211.1

[M]-

425.05747

211.1

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

Einecs 261-721-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe