PubChemLite - Acetylaranotin (C22H20N2O8S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H20N2O8S2/c1-11(25)31-15-3-5-29-9-13-7-21-20(28)24-18-14(10-30-6-4-16(18)32-12(2)26)8-22(24,34-33-21)19(27)23(21)17(13)15/h3-6,9-10,15-18H,7-8H2,1-2H3

InChIKey

OHTZNUUGYPDWEB-UHFFFAOYSA-N

Compound name

(16-acetyloxy-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]+	505.07338	201.6
[M+Na]+	527.05532	204.1
[M+NH4]+	522.09992	207.5
[M+K]+	543.02926	201.2
[M-H]-	503.05882	200.5
[M+Na-2H]-	525.04077	198.3
[M]+	504.06555	202.4
[M]-	504.06665	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.07338

201.6

[M+Na]+

527.05532

204.1

[M+NH4]+

522.09992

207.5

[M+K]+

543.02926

201.2

[M-H]-

503.05882

200.5

[M+Na-2H]-

525.04077

198.3

[M]+

504.06555

202.4

[M]-

504.06665

202.4

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

Acetylaranotin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe