PubChemLite - Pmid25666693-compound-144 (C22H18ClFN4O3)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C=C1)N2[C@H](COC3=C(C=CC=C32)C4=NC5=CC(=C(C=C5N4)F)Cl)CO

InChI

InChI=1S/C22H18ClFN4O3/c1-30-13-5-6-20(25-9-13)28-12(10-29)11-31-21-14(3-2-4-19(21)28)22-26-17-7-15(23)16(24)8-18(17)27-22/h2-9,12,29H,10-11H2,1H3,(H,26,27)/t12-/m0/s1

InChIKey

KALRQYKXWDYSRI-LBPRGKRZSA-N

Compound name

[(3S)-8-(5-chloro-6-fluoro-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]+	441.11241	204.4
[M+Na]+	463.09435	215.9
[M-H]-	439.09785	208.3
[M+NH4]+	458.13895	210.3
[M+K]+	479.06829	207.6
[M+H-H2O]+	423.10239	191.9
[M+HCOO]-	485.10333	211.0
[M+CH3COO]-	499.11898	212.1
[M+Na-2H]-	461.07980	205.1
[M]+	440.10458	207.6
[M]-	440.10568	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.11241

204.4

[M+Na]+

463.09435

215.9

[M-H]-

439.09785

208.3

[M+NH4]+

458.13895

210.3

[M+K]+

479.06829

207.6

[M+H-H2O]+

423.10239

191.9

[M+HCOO]-

485.10333

211.0

[M+CH3COO]-

499.11898

212.1

[M+Na-2H]-

461.07980

205.1

[M]+

440.10458

207.6

[M]-

440.10568

207.6

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

Pmid25666693-compound-144

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe