PubChemLite - Selatogrel (C28H39N6O8P)

Structural Information

Molecular Formula

SMILES

CCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CP(=O)(O)O)NC(=O)C2=CC(=NC(=N2)C3=CC=CC=C3)N4CC[C@@H](C4)OC

InChI

InChI=1S/C28H39N6O8P/c1-3-4-16-42-28(37)33-14-12-32(13-15-33)27(36)23(19-43(38,39)40)30-26(35)22-17-24(34-11-10-21(18-34)41-2)31-25(29-22)20-8-6-5-7-9-20/h5-9,17,21,23H,3-4,10-16,18-19H2,1-2H3,(H,30,35)(H2,38,39,40)/t21-,23-/m0/s1

InChIKey

FYXHWMQPCJOJCH-GMAHTHKFSA-N

Compound name

[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid

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]+	619.26398	234.0
[M+Na]+	641.24592	229.6
[M-H]-	617.24942	235.2
[M+NH4]+	636.29052	227.5
[M+K]+	657.21986	228.9
[M+H-H2O]+	601.25396	219.3
[M+HCOO]-	663.25490	242.3
[M+CH3COO]-	677.27055	258.5
[M+Na-2H]-	639.23137	226.1
[M]+	618.25615	231.1
[M]-	618.25725	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.26398

234.0

[M+Na]+

641.24592

229.6

[M-H]-

617.24942

235.2

[M+NH4]+

636.29052

227.5

[M+K]+

657.21986

228.9

[M+H-H2O]+

601.25396

219.3

[M+HCOO]-

663.25490

242.3

[M+CH3COO]-

677.27055

258.5

[M+Na-2H]-

639.23137

226.1

[M]+

618.25615

231.1

[M]-

618.25725

231.1

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

Selatogrel

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe