PubChemLite - Chembl4636767 (C41H47ClF2N4O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1C2=C(C(=CC=C2)OCCCN3CCC(C3)(F)F)C)COC4=C(C=C(C(=C4)OCC5=CC(=CN=C5)C#N)CN(C)C(CO)(CO)CO)Cl

InChI

InChI=1S/C41H47ClF2N4O6/c1-28-32(7-4-8-34(28)35-9-5-10-37(29(35)2)52-14-6-12-48-13-11-41(43,44)24-48)23-54-39-17-38(53-22-31-15-30(18-45)19-46-20-31)33(16-36(39)42)21-47(3)40(25-49,26-50)27-51/h4-5,7-10,15-17,19-20,49-51H,6,11-14,21-27H2,1-3H3

InChIKey

KNCHTQJZTIPCIA-UHFFFAOYSA-N

Compound name

5-[[4-chloro-5-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

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]+	765.32253	275.8
[M+Na]+	787.30447	280.3
[M-H]-	763.30797	279.3
[M+NH4]+	782.34907	270.8
[M+K]+	803.27841	271.2
[M+H-H2O]+	747.31251	255.1
[M+HCOO]-	809.31345	277.0
[M+CH3COO]-	823.32910	288.0
[M+Na-2H]-	785.28992	267.7
[M]+	764.31470	275.5
[M]-	764.31580	275.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

765.32253

275.8

[M+Na]+

787.30447

280.3

[M-H]-

763.30797

279.3

[M+NH4]+

782.34907

270.8

[M+K]+

803.27841

271.2

[M+H-H2O]+

747.31251

255.1

[M+HCOO]-

809.31345

277.0

[M+CH3COO]-

823.32910

288.0

[M+Na-2H]-

785.28992

267.7

[M]+

764.31470

275.5

[M]-

764.31580

275.5

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

Chembl4636767

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe