PubChemLite - Brn 1197859 (C26H34N4O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H34N4O6S/c1-17(2)27-24(31)35-14-12-29(13-15-36-25(32)28-18(3)4)26(33)30-20-8-6-7-9-22(20)37-23-11-10-19(34-5)16-21(23)30/h6-11,16-18H,12-15H2,1-5H3,(H,27,31)(H,28,32)

InChIKey

LIMCKISTQUJPQJ-UHFFFAOYSA-N

Compound name

2-[(2-methoxyphenothiazine-10-carbonyl)-[2-(propan-2-ylcarbamoyloxy)ethyl]amino]ethyl N-propan-2-ylcarbamate

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]+	531.22718	223.6
[M+Na]+	553.20912	223.0
[M-H]-	529.21262	226.2
[M+NH4]+	548.25372	229.1
[M+K]+	569.18306	222.7
[M+H-H2O]+	513.21716	213.9
[M+HCOO]-	575.21810	233.9
[M+CH3COO]-	589.23375	256.3
[M+Na-2H]-	551.19457	222.6
[M]+	530.21935	231.4
[M]-	530.22045	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.22718

223.6

[M+Na]+

553.20912

223.0

[M-H]-

529.21262

226.2

[M+NH4]+

548.25372

229.1

[M+K]+

569.18306

222.7

[M+H-H2O]+

513.21716

213.9

[M+HCOO]-

575.21810

233.9

[M+CH3COO]-

589.23375

256.3

[M+Na-2H]-

551.19457

222.6

[M]+

530.21935

231.4

[M]-

530.22045

231.4

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

Brn 1197859

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe