PubChemLite - Nvp-clr457 (C18H20F3N7O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H](N(C(=O)O1)C2=NC(=NC(=C2)C3=CN=C(N=C3C(F)(F)F)N)N4CCOCC4)CO

InChI

InChI=1S/C18H20F3N7O4/c1-9-12(8-29)28(17(30)32-9)13-6-11(24-16(25-13)27-2-4-31-5-3-27)10-7-23-15(22)26-14(10)18(19,20)21/h6-7,9,12,29H,2-5,8H2,1H3,(H2,22,23,26)/t9-,12+/m1/s1

InChIKey

IEYOHYVYEJVEJJ-SKDRFNHKSA-N

Compound name

(4S,5R)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(hydroxymethyl)-5-methyl-1,3-oxazolidin-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]+	456.16018	212.8
[M+Na]+	478.14212	220.6
[M-H]-	454.14562	214.3
[M+NH4]+	473.18672	210.8
[M+K]+	494.11606	215.3
[M+H-H2O]+	438.15016	198.0
[M+HCOO]-	500.15110	216.6
[M+CH3COO]-	514.16675	217.4
[M+Na-2H]-	476.12757	208.8
[M]+	455.15235	206.7
[M]-	455.15345	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.16018

212.8

[M+Na]+

478.14212

220.6

[M-H]-

454.14562

214.3

[M+NH4]+

473.18672

210.8

[M+K]+

494.11606

215.3

[M+H-H2O]+

438.15016

198.0

[M+HCOO]-

500.15110

216.6

[M+CH3COO]-

514.16675

217.4

[M+Na-2H]-

476.12757

208.8

[M]+

455.15235

206.7

[M]-

455.15345

206.7

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

Nvp-clr457

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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