PubChemLite - Astx660 (C30H42FN5O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN([C@H](CN1)CN2CCOC[C@H]2C)CC(=O)N3CC(C4=C3C=C(C(=N4)CO)CC5=CC=C(C=C5)F)(C)C

InChI

InChI=1S/C30H42FN5O3/c1-20-14-35(25(13-32-20)15-34-9-10-39-18-21(34)2)16-28(38)36-19-30(3,4)29-27(36)12-23(26(17-37)33-29)11-22-5-7-24(31)8-6-22/h5-8,12,20-21,25,32,37H,9-11,13-19H2,1-4H3/t20-,21-,25-/m1/s1

InChIKey

YCXOHEXZVKOGEV-DNRQZRRGSA-N

Compound name

1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone

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]+	540.33443	241.1
[M+Na]+	562.31637	251.1
[M+NH4]+	557.36097	245.2
[M+K]+	578.29031	244.8
[M-H]-	538.31987	244.3
[M+Na-2H]-	560.30182	242.5
[M]+	539.32660	243.2
[M]-	539.32770	243.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.33443

241.1

[M+Na]+

562.31637

251.1

[M+NH4]+

557.36097

245.2

[M+K]+

578.29031

244.8

[M-H]-

538.31987

244.3

[M+Na-2H]-

560.30182

242.5

[M]+

539.32660

243.2

[M]-

539.32770

243.2

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

Astx660

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe