PubChemLite - Chembl387500 (C29H25F6N3O)

Structural Information

Molecular Formula

SMILES

C1C2CC3CC1CC(C2)(C3)C4=CC(=NC5=CC=CC=C54)C(=O)N/N=C/C6=C(C=C(C=C6)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C29H25F6N3O/c30-28(31,32)20-6-5-19(22(10-20)29(33,34)35)15-36-38-26(39)25-11-23(21-3-1-2-4-24(21)37-25)27-12-16-7-17(13-27)9-18(8-16)14-27/h1-6,10-11,15-18H,7-9,12-14H2,(H,38,39)/b36-15+

InChIKey

DATTZAKFCPHSJW-IRWBXMRWSA-N

Compound name

4-(1-adamantyl)-N-[(E)-[2,4-bis(trifluoromethyl)phenyl]methylideneamino]quinoline-2-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]+	546.19748	228.0
[M+Na]+	568.17942	229.6
[M-H]-	544.18292	221.4
[M+NH4]+	563.22402	238.3
[M+K]+	584.15336	221.7
[M+H-H2O]+	528.18746	209.9
[M+HCOO]-	590.18840	223.6
[M+CH3COO]-	604.20405	228.5
[M+Na-2H]-	566.16487	233.6
[M]+	545.18965	220.6
[M]-	545.19075	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.19748

228.0

[M+Na]+

568.17942

229.6

[M-H]-

544.18292

221.4

[M+NH4]+

563.22402

238.3

[M+K]+

584.15336

221.7

[M+H-H2O]+

528.18746

209.9

[M+HCOO]-

590.18840

223.6

[M+CH3COO]-

604.20405

228.5

[M+Na-2H]-

566.16487

233.6

[M]+

545.18965

220.6

[M]-

545.19075

220.6

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

Chembl387500

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe