PubChemLite - Unii-g3my6fge1j (C25H27F3N4O3)

Structural Information

Molecular Formula

SMILES

CC1(C(=NC2=C(N=C(N=C2O1)C(F)(F)F)N)C3=CC4=C(C=C3)C5(CCC(CC5)CC(=O)O)CC4)C

InChI

InChI=1S/C25H27F3N4O3/c1-23(2)19(30-18-20(29)31-22(25(26,27)28)32-21(18)35-23)15-3-4-16-14(12-15)7-10-24(16)8-5-13(6-9-24)11-17(33)34/h3-4,12-13H,5-11H2,1-2H3,(H,33,34)(H2,29,31,32)

InChIKey

YFJNLPDVCDNOMJ-UHFFFAOYSA-N

Compound name

2-[6-[4-amino-7,7-dimethyl-2-(trifluoromethyl)pyrimido[4,5-b][1,4]oxazin-6-yl]spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetic 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]+	489.21080	219.4
[M+Na]+	511.19274	227.3
[M-H]-	487.19624	220.8
[M+NH4]+	506.23734	228.1
[M+K]+	527.16668	221.2
[M+H-H2O]+	471.20078	206.3
[M+HCOO]-	533.20172	222.9
[M+CH3COO]-	547.21737	224.5
[M+Na-2H]-	509.17819	218.5
[M]+	488.20297	213.0
[M]-	488.20407	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.21080

219.4

[M+Na]+

511.19274

227.3

[M-H]-

487.19624

220.8

[M+NH4]+

506.23734

228.1

[M+K]+

527.16668

221.2

[M+H-H2O]+

471.20078

206.3

[M+HCOO]-

533.20172

222.9

[M+CH3COO]-

547.21737

224.5

[M+Na-2H]-

509.17819

218.5

[M]+

488.20297

213.0

[M]-

488.20407

213.0

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

Unii-g3my6fge1j

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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