Aranotin (C20H18N2O7S2)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1C=COC=C2[C@@H]1N3C(=O)[C@]45CC6=COC=C[C@@H]([C@H]6N4C(=O)[C@@]3(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/t13-,14-,15-,16-,19+,20+/m0/s1

InChIKey

HXWOWBFXYUFFKS-PSJNWGMYSA-N

Compound name

[(1R,4S,5S,12R,15S,16S)-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]+	463.062816	200.4
[M+Na]+	485.044758	208.1
[M-H]-	461.048264	204.6
[M+NH4]+	480.089363	214.6
[M+K]+	501.018698	205.4
[M+H-H2O]+	445.052800	199.0
[M+HCOO]-	507.053741	197.4
[M+CH3COO]-	521.069391	206.0
[M+Na-2H]-	483.030206	204.4
[M]+	462.05499142	204.3
[M]-	462.05608858	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.062816

200.4

[M+Na]+

485.044758

208.1

[M-H]-

461.048264

204.6

[M+NH4]+

480.089363

214.6

[M+K]+

501.018698

205.4

[M+H-H2O]+

445.052800

199.0

[M+HCOO]-

507.053741

197.4

[M+CH3COO]-

521.069391

206.0

[M+Na-2H]-

483.030206

204.4

[M]+

462.05499142

204.3

[M]-

462.05608858

204.3

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

Aranotin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe