PubChemLite - 100857-77-0 (C32H34N4O2S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CC(=NC2=CC=CC=C21)C3=CC4=C(C=C3)SC5=CC=CC=C5N4CCCN6CCN(CC6)C

InChI

InChI=1S/C32H34N4O2S/c1-3-38-32(37)25-22-27(33-26-10-5-4-9-24(25)26)23-13-14-31-29(21-23)36(28-11-6-7-12-30(28)39-31)16-8-15-35-19-17-34(2)18-20-35/h4-7,9-14,21-22H,3,8,15-20H2,1-2H3

InChIKey

LCMAURICJQUNKE-UHFFFAOYSA-N

Compound name

ethyl 2-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]quinoline-4-carboxylate

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]+	539.24751	231.8
[M+Na]+	561.22945	236.0
[M-H]-	537.23295	235.7
[M+NH4]+	556.27405	233.7
[M+K]+	577.20339	226.8
[M+H-H2O]+	521.23749	217.0
[M+HCOO]-	583.23843	233.5
[M+CH3COO]-	597.25408	234.8
[M+Na-2H]-	559.21490	231.0
[M]+	538.23968	231.6
[M]-	538.24078	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.24751

231.8

[M+Na]+

561.22945

236.0

[M-H]-

537.23295

235.7

[M+NH4]+

556.27405

233.7

[M+K]+

577.20339

226.8

[M+H-H2O]+

521.23749

217.0

[M+HCOO]-

583.23843

233.5

[M+CH3COO]-

597.25408

234.8

[M+Na-2H]-

559.21490

231.0

[M]+

538.23968

231.6

[M]-

538.24078

231.6

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

100857-77-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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