PubChemLite - Pmid25666693-compound-68 (C24H20F5N3O4)

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)OCC(F)(F)F)F)CO

InChI

InChI=1S/C24H20F5N3O4/c1-13-5-6-20(30-9-13)32-15(10-33)11-35-21-16(3-2-4-19(21)32)23(34)31-14-7-17(25)22(18(26)8-14)36-12-24(27,28)29/h2-9,15,33H,10-12H2,1H3,(H,31,34)/t15-/m0/s1

InChIKey

RPAMBIQBMQRYLH-HNNXBMFYSA-N

Compound name

(3S)-N-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)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]+	510.14468	223.7
[M+Na]+	532.12662	231.7
[M-H]-	508.13012	224.6
[M+NH4]+	527.17122	225.8
[M+K]+	548.10056	225.5
[M+H-H2O]+	492.13466	207.6
[M+HCOO]-	554.13560	231.0
[M+CH3COO]-	568.15125	244.1
[M+Na-2H]-	530.11207	222.2
[M]+	509.13685	219.5
[M]-	509.13795	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.14468

223.7

[M+Na]+

532.12662

231.7

[M-H]-

508.13012

224.6

[M+NH4]+

527.17122

225.8

[M+K]+

548.10056

225.5

[M+H-H2O]+

492.13466

207.6

[M+HCOO]-

554.13560

231.0

[M+CH3COO]-

568.15125

244.1

[M+Na-2H]-

530.11207

222.2

[M]+

509.13685

219.5

[M]-

509.13795

219.5

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

Pmid25666693-compound-68

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe