PubChemLite - Pf-477736 (C22H25N7O2)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=N1)C2=C3C=NNC(=O)C4=C3C(=CC(=C4)NC(=O)[C@@H](C5CCCCC5)N)N2

InChI

InChI=1S/C22H25N7O2/c1-29-11-13(9-25-29)20-16-10-24-28-21(30)15-7-14(8-17(27-20)18(15)16)26-22(31)19(23)12-5-3-2-4-6-12/h7-12,19,27H,2-6,23H2,1H3,(H,26,31)(H,28,30)/t19-/m1/s1

InChIKey

NDEXUOWTGYUVGA-LJQANCHMSA-N

Compound name

(2R)-2-amino-2-cyclohexyl-N-[2-(1-methylpyrazol-4-yl)-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]acetamide

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]+	420.21425	198.6
[M+Na]+	442.19619	206.0
[M+NH4]+	437.24079	202.1
[M+K]+	458.17013	206.5
[M-H]-	418.19969	200.1
[M+Na-2H]-	440.18164	200.7
[M]+	419.20642	199.5
[M]-	419.20752	199.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.21425

198.6

[M+Na]+

442.19619

206.0

[M+NH4]+

437.24079

202.1

[M+K]+

458.17013

206.5

[M-H]-

418.19969

200.1

[M+Na-2H]-

440.18164

200.7

[M]+

419.20642

199.5

[M]-

419.20752

199.5

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

Pf-477736

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe