PubChemLite - Fulacimstat (C23H16F3N3O6)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=C(C=C2)N3C=C(C(=O)N(C3=O)[C@@H]4CCC5=C4C=CC=C5C(F)(F)F)C(=O)O)OC1=O

InChI

InChI=1S/C23H16F3N3O6/c1-27-17-7-5-11(9-18(17)35-22(27)34)28-10-14(20(31)32)19(30)29(21(28)33)16-8-6-12-13(16)3-2-4-15(12)23(24,25)26/h2-5,7,9-10,16H,6,8H2,1H3,(H,31,32)/t16-/m1/s1

InChIKey

JDARDSVOVYVQST-MRXNPFEDSA-N

Compound name

1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-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]+	488.10640	212.7
[M+Na]+	510.08834	223.7
[M+NH4]+	505.13294	214.2
[M+K]+	526.06228	223.3
[M-H]-	486.09184	211.4
[M+Na-2H]-	508.07379	213.7
[M]+	487.09857	213.5
[M]-	487.09967	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.10640

212.7

[M+Na]+

510.08834

223.7

[M+NH4]+

505.13294

214.2

[M+K]+

526.06228

223.3

[M-H]-

486.09184

211.4

[M+Na-2H]-

508.07379

213.7

[M]+

487.09857

213.5

[M]-

487.09967

213.5

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

Fulacimstat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe