PubChemLite - Einecs 253-716-2 (C45H51N3O6S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCS(=O)(=O)NC1=CC=CC2=C1NC=C2C3(C4=CC=CC5=C4C(=CC=C5)C(=O)O3)C6=CNC7=C6C=CC=C7C(=O)O

InChI

InChI=1S/C45H51N3O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28-55(52,53)48-39-27-19-23-33-38(30-47-42(33)39)45(37-29-46-41-32(37)22-18-25-35(41)43(49)50)36-26-17-21-31-20-16-24-34(40(31)36)44(51)54-45/h16-27,29-30,46-48H,2-15,28H2,1H3,(H,49,50)

InChIKey

CDSNHGGKFVLHSW-UHFFFAOYSA-N

Compound name

3-[2-[7-(hexadecylsulfonylamino)-1H-indol-3-yl]-4-oxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl]-1H-indole-7-carboxylic 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]+	762.35713	278.5
[M+Na]+	784.33907	280.0
[M-H]-	760.34257	283.5
[M+NH4]+	779.38367	277.4
[M+K]+	800.31301	273.6
[M+H-H2O]+	744.34711	268.6
[M+HCOO]-	806.34805	280.8
[M+CH3COO]-	820.36370	278.8
[M+Na-2H]-	782.32452	277.6
[M]+	761.34930	288.4
[M]-	761.35040	288.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

762.35713

278.5

[M+Na]+

784.33907

280.0

[M-H]-

760.34257

283.5

[M+NH4]+

779.38367

277.4

[M+K]+

800.31301

273.6

[M+H-H2O]+

744.34711

268.6

[M+HCOO]-

806.34805

280.8

[M+CH3COO]-

820.36370

278.8

[M+Na-2H]-

782.32452

277.6

[M]+

761.34930

288.4

[M]-

761.35040

288.4

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

Einecs 253-716-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe