38455-99-1 (C31H36ClN3O5S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)OCCN2CCN(CC2)CCCN3C4=C(C=C(C=C4)Cl)SC5=CC=CC=C53

InChI

InChI=1S/C31H36ClN3O5S/c1-37-26-19-22(20-27(38-2)30(26)39-3)31(36)40-18-17-34-15-13-33(14-16-34)11-6-12-35-24-7-4-5-8-28(24)41-29-21-23(32)9-10-25(29)35/h4-5,7-10,19-21H,6,11-18H2,1-3H3

InChIKey

KZAJTVRKNKAXAG-UHFFFAOYSA-N

Compound name

2-[4-[3-(3-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate

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]+	598.213676	240.7
[M+Na]+	620.195618	244.6
[M-H]-	596.199124	245.6
[M+NH4]+	615.240223	242.0
[M+K]+	636.169558	238.3
[M+H-H2O]+	580.203660	227.7
[M+HCOO]-	642.204601	240.6
[M+CH3COO]-	656.220251	244.1
[M+Na-2H]-	618.181066	237.6
[M]+	597.20585142	248.3
[M]-	597.20694858	248.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.213676

240.7

[M+Na]+

620.195618

244.6

[M-H]-

596.199124

245.6

[M+NH4]+

615.240223

242.0

[M+K]+

636.169558

238.3

[M+H-H2O]+

580.203660

227.7

[M+HCOO]-

642.204601

240.6

[M+CH3COO]-

656.220251

244.1

[M+Na-2H]-

618.181066

237.6

[M]+

597.20585142

248.3

[M]-

597.20694858

248.3

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

38455-99-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe