PubChemLite - Asp7657 (C28H26F3N3O3)

Structural Information

Molecular Formula

SMILES

C1CC(CCC1CNC(=O)C2=C3C(=CC(=C2)C(F)(F)F)C=CN3CC4=NC5=CC=CC=C5C=C4)C(=O)O

InChI

InChI=1S/C28H26F3N3O3/c29-28(30,31)21-13-20-11-12-34(16-22-10-9-18-3-1-2-4-24(18)33-22)25(20)23(14-21)26(35)32-15-17-5-7-19(8-6-17)27(36)37/h1-4,9-14,17,19H,5-8,15-16H2,(H,32,35)(H,36,37)

InChIKey

HBDTYYZZYCVTIJ-UHFFFAOYSA-N

Compound name

4-[[[1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-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]+	510.19991	221.2
[M+Na]+	532.18185	226.2
[M-H]-	508.18535	224.3
[M+NH4]+	527.22645	226.7
[M+K]+	548.15579	218.3
[M+H-H2O]+	492.18989	207.8
[M+HCOO]-	554.19083	229.8
[M+CH3COO]-	568.20648	226.0
[M+Na-2H]-	530.16730	219.4
[M]+	509.19208	216.2
[M]-	509.19318	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.19991

221.2

[M+Na]+

532.18185

226.2

[M-H]-

508.18535

224.3

[M+NH4]+

527.22645

226.7

[M+K]+

548.15579

218.3

[M+H-H2O]+

492.18989

207.8

[M+HCOO]-

554.19083

229.8

[M+CH3COO]-

568.20648

226.0

[M+Na-2H]-

530.16730

219.4

[M]+

509.19208

216.2

[M]-

509.19318

216.2

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

Asp7657

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe