PubChemLite - Pmid25666693-compound-67 (C25H25F2N3O4)

Structural Information

Molecular Formula

SMILES

CC1=CN=C(C=C1)N2[C@H](COC3=C(C=CC=C32)C(=O)NC4=CC(=C(C(=C4)F)OC(C)C)F)CO

InChI

InChI=1S/C25H25F2N3O4/c1-14(2)34-24-19(26)9-16(10-20(24)27)29-25(32)18-5-4-6-21-23(18)33-13-17(12-31)30(21)22-8-7-15(3)11-28-22/h4-11,14,17,31H,12-13H2,1-3H3,(H,29,32)/t17-/m0/s1

InChIKey

IUQNHNNDFBOZEL-KRWDZBQOSA-N

Compound name

(3S)-N-(3,5-difluoro-4-propan-2-yloxyphenyl)-3-(hydroxymethyl)-4-(5-methylpyridin-2-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

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]+	470.18858	217.0
[M+Na]+	492.17052	223.6
[M-H]-	468.17402	221.6
[M+NH4]+	487.21512	220.7
[M+K]+	508.14446	218.7
[M+H-H2O]+	452.17856	203.2
[M+HCOO]-	514.17950	227.9
[M+CH3COO]-	528.19515	240.2
[M+Na-2H]-	490.15597	214.8
[M]+	469.18075	216.5
[M]-	469.18185	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.18858

217.0

[M+Na]+

492.17052

223.6

[M-H]-

468.17402

221.6

[M+NH4]+

487.21512

220.7

[M+K]+

508.14446

218.7

[M+H-H2O]+

452.17856

203.2

[M+HCOO]-

514.17950

227.9

[M+CH3COO]-

528.19515

240.2

[M+Na-2H]-

490.15597

214.8

[M]+

469.18075

216.5

[M]-

469.18185

216.5

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

Pmid25666693-compound-67

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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