PubChemLite - Brn 1196618 (C24H30N4O6S)

Structural Information

Molecular Formula

SMILES

CCNC(=O)OCCN(CCOC(=O)NCC)C(=O)N1C2=CC=CC=C2SC3=C1C=C(C=C3)OC

InChI

InChI=1S/C24H30N4O6S/c1-4-25-22(29)33-14-12-27(13-15-34-23(30)26-5-2)24(31)28-18-8-6-7-9-20(18)35-21-11-10-17(32-3)16-19(21)28/h6-11,16H,4-5,12-15H2,1-3H3,(H,25,29)(H,26,30)

InChIKey

ZMHOQVMEDAJLJO-UHFFFAOYSA-N

Compound name

2-[2-(ethylcarbamoyloxy)ethyl-(2-methoxyphenothiazine-10-carbonyl)amino]ethyl N-ethylcarbamate

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]+	503.19588	214.9
[M+Na]+	525.17782	215.9
[M-H]-	501.18132	217.9
[M+NH4]+	520.22242	221.8
[M+K]+	541.15176	214.5
[M+H-H2O]+	485.18586	204.9
[M+HCOO]-	547.18680	227.9
[M+CH3COO]-	561.20245	248.9
[M+Na-2H]-	523.16327	216.7
[M]+	502.18805	223.1
[M]-	502.18915	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.19588

214.9

[M+Na]+

525.17782

215.9

[M-H]-

501.18132

217.9

[M+NH4]+

520.22242

221.8

[M+K]+

541.15176

214.5

[M+H-H2O]+

485.18586

204.9

[M+HCOO]-

547.18680

227.9

[M+CH3COO]-

561.20245

248.9

[M+Na-2H]-

523.16327

216.7

[M]+

502.18805

223.1

[M]-

502.18915

223.1

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

Brn 1196618

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe