PubChemLite - Pcsk9-in-12 (C20H20F2N6O2)

Structural Information

Molecular Formula

SMILES

C1C[C@@H](C[C@H]1NC2=NC=C(C=C2)N3C=CC=CC3=O)NC4=NC=C(C=N4)OC(F)F

InChI

InChI=1S/C20H20F2N6O2/c21-19(22)30-16-11-24-20(25-12-16)27-14-5-4-13(9-14)26-17-7-6-15(10-23-17)28-8-2-1-3-18(28)29/h1-3,6-8,10-14,19H,4-5,9H2,(H,23,26)(H,24,25,27)/t13-,14-/m0/s1

InChIKey

NCHUWRLOTSAFFN-KBPBESRZSA-N

Compound name

1-[6-[[(1S,3S)-3-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]cyclopentyl]amino]pyridin-3-yl]pyridin-2-one

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]+	415.16888	192.1
[M+Na]+	437.15082	198.0
[M-H]-	413.15432	197.3
[M+NH4]+	432.19542	197.1
[M+K]+	453.12476	191.1
[M+H-H2O]+	397.15886	177.2
[M+HCOO]-	459.15980	208.9
[M+CH3COO]-	473.17545	199.4
[M+Na-2H]-	435.13627	193.6
[M]+	414.16105	187.9
[M]-	414.16215	187.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.16888

192.1

[M+Na]+

437.15082

198.0

[M-H]-

413.15432

197.3

[M+NH4]+

432.19542

197.1

[M+K]+

453.12476

191.1

[M+H-H2O]+

397.15886

177.2

[M+HCOO]-

459.15980

208.9

[M+CH3COO]-

473.17545

199.4

[M+Na-2H]-

435.13627

193.6

[M]+

414.16105

187.9

[M]-

414.16215

187.9

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

Pcsk9-in-12

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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