PubChemLite - Chembl3544851 (C31H41N5O6S3)

Structural Information

Molecular Formula

SMILES

CN1CCCCC1CCN2C3=C(C=C(C=C3)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)SC4=C2C=C(C=C4)SC

InChI

InChI=1S/C31H41N5O6S3/c1-35-13-4-3-5-19(35)12-14-36-24-9-6-21(16-27(24)45-26-10-7-20(43-2)15-25(26)36)44-18-23(30(40)33-17-29(38)39)34-28(37)11-8-22(32)31(41)42/h6-7,9-10,15-16,19,22-23H,3-5,8,11-14,17-18,32H2,1-2H3,(H,33,40)(H,34,37)(H,38,39)(H,41,42)

InChIKey

OJCZHARCPHEHPT-UHFFFAOYSA-N

Compound name

2-amino-5-[[1-(carboxymethylamino)-3-[10-[2-(1-methylpiperidin-2-yl)ethyl]-8-methylsulfanylphenothiazin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

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]+	676.22918	230.8
[M+Na]+	698.21112	224.7
[M-H]-	674.21462	226.1
[M+NH4]+	693.25572	226.3
[M+K]+	714.18506	218.7
[M+H-H2O]+	658.21916	223.8
[M+HCOO]-	720.22010	220.3
[M+CH3COO]-	734.23575	274.2
[M+Na-2H]-	696.19657	231.6
[M]+	675.22135	229.6
[M]-	675.22245	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

676.22918

230.8

[M+Na]+

698.21112

224.7

[M-H]-

674.21462

226.1

[M+NH4]+

693.25572

226.3

[M+K]+

714.18506

218.7

[M+H-H2O]+

658.21916

223.8

[M+HCOO]-

720.22010

220.3

[M+CH3COO]-

734.23575

274.2

[M+Na-2H]-

696.19657

231.6

[M]+

675.22135

229.6

[M]-

675.22245

229.6

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

Chembl3544851

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe