PubChemLite - Jts-653 (C23H21F3N4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H21F3N4O4/c1-14-5-7-19(27-9-14)30-16(11-31)12-33-21-17(3-2-4-18(21)30)22(32)29-15-6-8-20(28-10-15)34-13-23(24,25)26/h2-10,16,31H,11-13H2,1H3,(H,29,32)/t16-/m0/s1

InChIKey

QZUCKCLSVBFSOS-INIZCTEOSA-N

Compound name

(3S)-3-(hydroxymethyl)-4-(5-methylpyridin-2-yl)-N-[6-(2,2,2-trifluoroethoxy)pyridin-3-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]+	475.15878	214.6
[M+Na]+	497.14072	221.1
[M-H]-	473.14422	216.4
[M+NH4]+	492.18532	216.4
[M+K]+	513.11466	215.6
[M+H-H2O]+	457.14876	199.6
[M+HCOO]-	519.14970	223.2
[M+CH3COO]-	533.16535	236.0
[M+Na-2H]-	495.12617	216.7
[M]+	474.15095	212.0
[M]-	474.15205	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.15878

214.6

[M+Na]+

497.14072

221.1

[M-H]-

473.14422

216.4

[M+NH4]+

492.18532

216.4

[M+K]+

513.11466

215.6

[M+H-H2O]+

457.14876

199.6

[M+HCOO]-

519.14970

223.2

[M+CH3COO]-

533.16535

236.0

[M+Na-2H]-

495.12617

216.7

[M]+

474.15095

212.0

[M]-

474.15205

212.0

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

Jts-653

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe