PubChemLite - Pmid25666693-compound-145 (C23H18ClF3N4O3)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C=C1)N2[C@H](COC3=C(C=CC=C32)C4=NC5=C(N4)C=C(C=C5Cl)C(F)(F)F)CO

InChI

InChI=1S/C23H18ClF3N4O3/c1-33-14-5-6-19(28-9-14)31-13(10-32)11-34-21-15(3-2-4-18(21)31)22-29-17-8-12(23(25,26)27)7-16(24)20(17)30-22/h2-9,13,32H,10-11H2,1H3,(H,29,30)/t13-/m0/s1

InChIKey

CKJDUPIYRSXWAL-ZDUSSCGKSA-N

Compound name

[(3S)-8-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methoxypyridin-2-yl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol

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]+	491.10924	216.3
[M+Na]+	513.09118	227.7
[M-H]-	489.09468	217.8
[M+NH4]+	508.13578	220.2
[M+K]+	529.06512	219.0
[M+H-H2O]+	473.09922	202.4
[M+HCOO]-	535.10016	218.8
[M+CH3COO]-	549.11581	222.4
[M+Na-2H]-	511.07663	216.4
[M]+	490.10141	217.3
[M]-	490.10251	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.10924

216.3

[M+Na]+

513.09118

227.7

[M-H]-

489.09468

217.8

[M+NH4]+

508.13578

220.2

[M+K]+

529.06512

219.0

[M+H-H2O]+

473.09922

202.4

[M+HCOO]-

535.10016

218.8

[M+CH3COO]-

549.11581

222.4

[M+Na-2H]-

511.07663

216.4

[M]+

490.10141

217.3

[M]-

490.10251

217.3

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

Pmid25666693-compound-145

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe