PubChemLite - Firsocostat (C28H31N3O8S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC2=C1C(=O)N(C(=O)N2C[C@@H](C3=CC=CC=C3OC)OC4CCOCC4)C(C)(C)C(=O)O)C5=NC=CO5

InChI

InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)/t20-/m0/s1

InChIKey

ZZWWXIBKLBMSCS-FQEVSTJZSA-N

Compound name

2-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic 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]+	570.19045	229.6
[M+Na]+	592.17239	241.0
[M+NH4]+	587.21699	232.1
[M+K]+	608.14633	240.4
[M-H]-	568.17589	234.9
[M+Na-2H]-	590.15784	232.9
[M]+	569.18262	233.0
[M]-	569.18372	233.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.19045

229.6

[M+Na]+

592.17239

241.0

[M+NH4]+

587.21699

232.1

[M+K]+

608.14633

240.4

[M-H]-

568.17589

234.9

[M+Na-2H]-

590.15784

232.9

[M]+

569.18262

233.0

[M]-

569.18372

233.0

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

Firsocostat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe