PubChemLite - 4-fluoro-8-(2-oxo-1h-pyridin-3-yl)-6-[[2-(trifluoromethyl)-1h-benzimidazol-5-yl]methyl]furo[2,3-e]indole-7-carboxylic acid (C25H14F4N4O4)

Structural Information

Molecular Formula

SMILES

C1=CNC(=O)C(=C1)C2=C(N(C3=CC(=C4C=COC4=C32)F)CC5=CC6=C(C=C5)N=C(N6)C(F)(F)F)C(=O)O

InChI

InChI=1S/C25H14F4N4O4/c26-14-9-17-19(21-12(14)5-7-37-21)18(13-2-1-6-30-22(13)34)20(23(35)36)33(17)10-11-3-4-15-16(8-11)32-24(31-15)25(27,28)29/h1-9H,10H2,(H,30,34)(H,31,32)(H,35,36)

InChIKey

PFSUSPLRAMOISX-UHFFFAOYSA-N

Compound name

4-fluoro-8-(2-oxo-1H-pyridin-3-yl)-6-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]furo[2,3-e]indole-7-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]+	511.10240	214.0
[M+Na]+	533.08434	228.1
[M-H]-	509.08784	218.4
[M+NH4]+	528.12894	220.7
[M+K]+	549.05828	220.1
[M+H-H2O]+	493.09238	204.0
[M+HCOO]-	555.09332	224.8
[M+CH3COO]-	569.10897	222.1
[M+Na-2H]-	531.06979	211.8
[M]+	510.09457	217.6
[M]-	510.09567	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.10240

214.0

[M+Na]+

533.08434

228.1

[M-H]-

509.08784

218.4

[M+NH4]+

528.12894

220.7

[M+K]+

549.05828

220.1

[M+H-H2O]+

493.09238

204.0

[M+HCOO]-

555.09332

224.8

[M+CH3COO]-

569.10897

222.1

[M+Na-2H]-

531.06979

211.8

[M]+

510.09457

217.6

[M]-

510.09567

217.6

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

4-fluoro-8-(2-oxo-1h-pyridin-3-yl)-6-[[2-(trifluoromethyl)-1h-benzimidazol-5-yl]methyl]furo[2,3-e]indole-7-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe