PubChemLite - Tak-828f (C28H32FN3O5)

Structural Information

Molecular Formula

SMILES

CC1(CCC2=C1C(=CC(=C2)NC(=O)[C@H]3C4=C(CCN3C(=O)C5CC(C5)CC(=O)O)N=C(C=C4)OC)F)C

InChI

InChI=1S/C28H32FN3O5/c1-28(2)8-6-16-13-18(14-20(29)24(16)28)30-26(35)25-19-4-5-22(37-3)31-21(19)7-9-32(25)27(36)17-10-15(11-17)12-23(33)34/h4-5,13-15,17,25H,6-12H2,1-3H3,(H,30,35)(H,33,34)/t15?,17?,25-/m1/s1

InChIKey

ICMFYVOUDGRBLG-NJMNTPMDSA-N

Compound name

2-[3-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetic 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]+	510.23988	227.6
[M+Na]+	532.22182	229.6
[M-H]-	508.22532	232.3
[M+NH4]+	527.26642	229.0
[M+K]+	548.19576	228.5
[M+H-H2O]+	492.22986	211.7
[M+HCOO]-	554.23080	234.6
[M+CH3COO]-	568.24645	248.4
[M+Na-2H]-	530.20727	220.6
[M]+	509.23205	234.2
[M]-	509.23315	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.23988

227.6

[M+Na]+

532.22182

229.6

[M-H]-

508.22532

232.3

[M+NH4]+

527.26642

229.0

[M+K]+

548.19576

228.5

[M+H-H2O]+

492.22986

211.7

[M+HCOO]-

554.23080

234.6

[M+CH3COO]-

568.24645

248.4

[M+Na-2H]-

530.20727

220.6

[M]+

509.23205

234.2

[M]-

509.23315

234.2

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

Tak-828f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe