PubChemLite - 12-(4,4-dichloropentyl)-5-hydroxy-13-methyl-16-propan-2-yl-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.16,9]henicosa-1(19),6(21),8,17(20)-tetraene-2,10,14-trione (C23H28Cl2N2O7S2)

Structural Information

Molecular Formula

SMILES

CC1C(OC(=O)C2=CSC(=N2)C(COC(=O)C3=CSC(=N3)C(OC1=O)C(C)C)O)CCCC(C)(Cl)Cl

InChI

InChI=1S/C23H28Cl2N2O7S2/c1-11(2)17-19-27-13(9-36-19)21(30)32-8-15(28)18-26-14(10-35-18)22(31)33-16(12(3)20(29)34-17)6-5-7-23(4,24)25/h9-12,15-17,28H,5-8H2,1-4H3

InChIKey

ZBAMSLOMNLECFR-UHFFFAOYSA-N

Compound name

12-(4,4-dichloropentyl)-5-hydroxy-13-methyl-16-propan-2-yl-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.16,9]henicosa-1(19),6(21),8,17(20)-tetraene-2,10,14-trione

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]+	579.07878	229.1
[M+Na]+	601.06072	237.8
[M-H]-	577.06422	230.8
[M+NH4]+	596.10532	233.4
[M+K]+	617.03466	237.9
[M+H-H2O]+	561.06876	233.6
[M+HCOO]-	623.06970	219.8
[M+CH3COO]-	637.08535	239.4
[M+Na-2H]-	599.04617	225.5
[M]+	578.07095	240.1
[M]-	578.07205	240.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.07878

229.1

[M+Na]+

601.06072

237.8

[M-H]-

577.06422

230.8

[M+NH4]+

596.10532

233.4

[M+K]+

617.03466

237.9

[M+H-H2O]+

561.06876

233.6

[M+HCOO]-

623.06970

219.8

[M+CH3COO]-

637.08535

239.4

[M+Na-2H]-

599.04617

225.5

[M]+

578.07095

240.1

[M]-

578.07205

240.1

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

12-(4,4-dichloropentyl)-5-hydroxy-13-methyl-16-propan-2-yl-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.16,9]henicosa-1(19),6(21),8,17(20)-tetraene-2,10,14-trione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe