PubChemLite - Fasitibant (C36H49Cl2N6O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC2=C1C=CC=C2OCC3=C(C=CC(=C3Cl)S(=O)(=O)NC4(CCOCC4)C(=O)N5CCN(CC5)C(=O)[C@H](CCC[N+](C)(C)C)N)Cl)C

InChI

InChI=1S/C36H49Cl2N6O6S/c1-24-22-25(2)40-33-26(24)8-6-10-30(33)50-23-27-28(37)11-12-31(32(27)38)51(47,48)41-36(13-20-49-21-14-36)35(46)43-17-15-42(16-18-43)34(45)29(39)9-7-19-44(3,4)5/h6,8,10-12,22,29,41H,7,9,13-21,23,39H2,1-5H3/q+1/t29-/m0/s1

InChIKey

FQVSDHOWSLEEKJ-LJAQVGFWSA-N

Compound name

[(4S)-4-amino-5-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]-5-oxopentyl]-trimethylazanium

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]+	764.28838	263.4
[M+Na]+	786.27032	273.4
[M+NH4]+	781.31492	267.3
[M+K]+	802.24426	266.2
[M-H]-	762.27382	270.4
[M+Na-2H]-	784.25577	269.8
[M]+	763.28055	267.9
[M]-	763.28165	267.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

764.28838

263.4

[M+Na]+

786.27032

273.4

[M+NH4]+

781.31492

267.3

[M+K]+

802.24426

266.2

[M-H]-

762.27382

270.4

[M+Na-2H]-

784.25577

269.8

[M]+

763.28055

267.9

[M]-

763.28165

267.9

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

Fasitibant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe