PubChemLite - Pmid25666693-compound-66 (C26H27F2N3O4)

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)C)F)CO

InChI

InChI=1S/C26H27F2N3O4/c1-15-8-9-22(29-12-15)31-17(13-32)14-34-23-18(6-5-7-21(23)31)25(33)30-16-10-19(27)24(20(28)11-16)35-26(2,3)4/h5-12,17,32H,13-14H2,1-4H3,(H,30,33)/t17-/m0/s1

InChIKey

XZRDDTOOBFNFRB-KRWDZBQOSA-N

Compound name

(3S)-N-[3,5-difluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]-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]+	484.20424	222.4
[M+Na]+	506.18618	229.3
[M-H]-	482.18968	227.2
[M+NH4]+	501.23078	225.8
[M+K]+	522.16012	224.4
[M+H-H2O]+	466.19422	208.9
[M+HCOO]-	528.19516	232.3
[M+CH3COO]-	542.21081	242.1
[M+Na-2H]-	504.17163	221.9
[M]+	483.19641	222.2
[M]-	483.19751	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.20424

222.4

[M+Na]+

506.18618

229.3

[M-H]-

482.18968

227.2

[M+NH4]+

501.23078

225.8

[M+K]+

522.16012

224.4

[M+H-H2O]+

466.19422

208.9

[M+HCOO]-

528.19516

232.3

[M+CH3COO]-

542.21081

242.1

[M+Na-2H]-

504.17163

221.9

[M]+

483.19641

222.2

[M]-

483.19751

222.2

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

Pmid25666693-compound-66

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe