PubChemLite - Cp-331 (C38H44ClN3O6S)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCCSCC(=O)NCCCOC4=CC=CC(=C4)CN5CCCCC5

InChI

InChI=1S/C38H44ClN3O6S/c1-27-33(34-23-31(46-2)14-15-35(34)42(27)38(45)29-10-12-30(39)13-11-29)24-37(44)48-20-21-49-26-36(43)40-16-7-19-47-32-9-6-8-28(22-32)25-41-17-4-3-5-18-41/h6,8-15,22-23H,3-5,7,16-21,24-26H2,1-2H3,(H,40,43)

InChIKey

SWFXMFDHMPMWMA-UHFFFAOYSA-N

Compound name

2-[2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl]sulfanylethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

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]+	706.27118	268.4
[M+Na]+	728.25312	279.8
[M+NH4]+	723.29772	271.7
[M+K]+	744.22706	271.0
[M-H]-	704.25662	274.1
[M+Na-2H]-	726.23857	273.7
[M]+	705.26335	272.1
[M]-	705.26445	272.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

706.27118

268.4

[M+Na]+

728.25312

279.8

[M+NH4]+

723.29772

271.7

[M+K]+

744.22706

271.0

[M-H]-

704.25662

274.1

[M+Na-2H]-

726.23857

273.7

[M]+

705.26335

272.1

[M]-

705.26445

272.1

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

Cp-331

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe