PubChemLite - Aranotin (usan/inn) (C20H18N2O7S2)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1C=COC=C2C1N3C(=O)C45CC6=COC=CC(C6N4C(=O)C3(C2)SS5)O

InChI

InChI=1S/C20H18N2O7S2/c1-10(23)29-14-3-5-28-9-12-7-20-17(25)21-15-11(8-27-4-2-13(15)24)6-19(21,30-31-20)18(26)22(20)16(12)14/h2-5,8-9,13-16,24H,6-7H2,1H3

InChIKey

HXWOWBFXYUFFKS-UHFFFAOYSA-N

Compound name

(16-hydroxy-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.01,14.03,12.04,10.015,21]tetracosa-6,9,17,20-tetraen-5-yl) acetate

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]+	463.06282	200.4
[M+Na]+	485.04476	208.1
[M-H]-	461.04826	204.6
[M+NH4]+	480.08936	214.6
[M+K]+	501.01870	205.4
[M+H-H2O]+	445.05280	199.0
[M+HCOO]-	507.05374	197.4
[M+CH3COO]-	521.06939	206.0
[M+Na-2H]-	483.03021	204.4
[M]+	462.05499	204.3
[M]-	462.05609	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.06282

200.4

[M+Na]+

485.04476

208.1

[M-H]-

461.04826

204.6

[M+NH4]+

480.08936

214.6

[M+K]+

501.01870

205.4

[M+H-H2O]+

445.05280

199.0

[M+HCOO]-

507.05374

197.4

[M+CH3COO]-

521.06939

206.0

[M+Na-2H]-

483.03021

204.4

[M]+

462.05499

204.3

[M]-

462.05609

204.3

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

Aranotin (usan/inn)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe