PubChemLite - Bms-986318 (C30H23Cl2F3N4O3)

Structural Information

Molecular Formula

SMILES

C1CC1C2=C(C(=NO2)C3=C(C=NC=C3Cl)Cl)C4=CC5(C4)CCN(CC5)C6=CC7=C(C=C6)N=C(C=C7C(F)(F)F)C(=O)O

InChI

InChI=1S/C30H23Cl2F3N4O3/c31-20-13-36-14-21(32)25(20)26-24(27(42-38-26)15-1-2-15)16-11-29(12-16)5-7-39(8-6-29)17-3-4-22-18(9-17)19(30(33,34)35)10-23(37-22)28(40)41/h3-4,9-11,13-15H,1-2,5-8,12H2,(H,40,41)

InChIKey

WPGAVSDZYIRUGE-UHFFFAOYSA-N

Compound name

6-[2-[5-cyclopropyl-3-(3,5-dichloropyridin-4-yl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid

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]+	615.11718	228.4
[M+Na]+	637.09912	238.6
[M-H]-	613.10262	235.3
[M+NH4]+	632.14372	219.8
[M+K]+	653.07306	233.3
[M+H-H2O]+	597.10716	209.7
[M+HCOO]-	659.10810	225.8
[M+CH3COO]-	673.12375	232.2
[M+Na-2H]-	635.08457	224.3
[M]+	614.10935	239.3
[M]-	614.11045	239.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.11718

228.4

[M+Na]+

637.09912

238.6

[M-H]-

613.10262

235.3

[M+NH4]+

632.14372

219.8

[M+K]+

653.07306

233.3

[M+H-H2O]+

597.10716

209.7

[M+HCOO]-

659.10810

225.8

[M+CH3COO]-

673.12375

232.2

[M+Na-2H]-

635.08457

224.3

[M]+

614.10935

239.3

[M]-

614.11045

239.3

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

Bms-986318

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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