PubChemLite - 65241-11-4 (C28H38N4O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H38N4O6S/c1-4-6-14-29-26(33)37-18-16-31(17-19-38-27(34)30-15-7-5-2)28(35)32-22-10-8-9-11-24(22)39-25-13-12-21(36-3)20-23(25)32/h8-13,20H,4-7,14-19H2,1-3H3,(H,29,33)(H,30,34)

InChIKey

FSTSEVQZGLSTPK-UHFFFAOYSA-N

Compound name

2-[2-(butylcarbamoyloxy)ethyl-(2-methoxyphenothiazine-10-carbonyl)amino]ethyl N-butylcarbamate

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]+	559.25848	231.4
[M+Na]+	581.24042	230.5
[M-H]-	557.24392	233.5
[M+NH4]+	576.28502	235.9
[M+K]+	597.21436	228.5
[M+H-H2O]+	541.24846	220.7
[M+HCOO]-	603.24940	243.1
[M+CH3COO]-	617.26505	260.1
[M+Na-2H]-	579.22587	231.5
[M]+	558.25065	240.8
[M]-	558.25175	240.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.25848

231.4

[M+Na]+

581.24042

230.5

[M-H]-

557.24392

233.5

[M+NH4]+

576.28502

235.9

[M+K]+

597.21436

228.5

[M+H-H2O]+

541.24846

220.7

[M+HCOO]-

603.24940

243.1

[M+CH3COO]-

617.26505

260.1

[M+Na-2H]-

579.22587

231.5

[M]+

558.25065

240.8

[M]-

558.25175

240.8

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

65241-11-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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