PubChemLite - Pmid25666693-compound-33 (C21H21F3N4O3)

Structural Information

Molecular Formula

SMILES

C[C@@]1(C[C@H](C2=CC=CC=C2O1)NC(=O)NC3=CC4=C(CN(C(=O)N4)C)C=C3)C(F)(F)F

InChI

InChI=1S/C21H21F3N4O3/c1-20(21(22,23)24)10-16(14-5-3-4-6-17(14)31-20)26-18(29)25-13-8-7-12-11-28(2)19(30)27-15(12)9-13/h3-9,16H,10-11H2,1-2H3,(H,27,30)(H2,25,26,29)/t16-,20-/m1/s1

InChIKey

OFCQSAHGUNDUTK-OXQOHEQNSA-N

Compound name

1-(3-methyl-2-oxo-1,4-dihydroquinazolin-7-yl)-3-[(2R,4R)-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]urea

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]+	435.16388	203.2
[M+Na]+	457.14582	209.7
[M-H]-	433.14932	203.6
[M+NH4]+	452.19042	211.2
[M+K]+	473.11976	204.5
[M+H-H2O]+	417.15386	190.6
[M+HCOO]-	479.15480	210.6
[M+CH3COO]-	493.17045	231.4
[M+Na-2H]-	455.13127	206.8
[M]+	434.15605	195.8
[M]-	434.15715	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.16388

203.2

[M+Na]+

457.14582

209.7

[M-H]-

433.14932

203.6

[M+NH4]+

452.19042

211.2

[M+K]+

473.11976

204.5

[M+H-H2O]+

417.15386

190.6

[M+HCOO]-

479.15480

210.6

[M+CH3COO]-

493.17045

231.4

[M+Na-2H]-

455.13127

206.8

[M]+

434.15605

195.8

[M]-

434.15715

195.8

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

Pmid25666693-compound-33

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe