Bms-986449 (C21H21FN4O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C2=C(C=CC(=C2F)C3=NC(=C(C(=C3)C)C)N)C(=O)N1[C@H]4CCC(=O)NC4=O

InChI

InChI=1S/C21H21FN4O3/c1-9-8-14(24-19(23)10(9)2)12-4-5-13-17(18(12)22)11(3)26(21(13)29)15-6-7-16(27)25-20(15)28/h4-5,8,11,15H,6-7H2,1-3H3,(H2,23,24)(H,25,27,28)/t11-,15+/m1/s1

InChIKey

CNRNDVOTRSDMEF-ABAIWWIYSA-N

Compound name

(3S)-3-[(1R)-6-(6-amino-4,5-dimethyl-2-pyridinyl)-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

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]+	397.167036	199.5
[M+Na]+	419.148978	209.6
[M-H]-	395.152484	204.3
[M+NH4]+	414.193583	208.8
[M+K]+	435.122918	201.8
[M+H-H2O]+	379.157020	189.0
[M+HCOO]-	441.157961	212.0
[M+CH3COO]-	455.173611	227.8
[M+Na-2H]-	417.134426	193.6
[M]+	396.15921142	195.6
[M]-	396.16030858	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.167036

199.5

[M+Na]+

419.148978

209.6

[M-H]-

395.152484

204.3

[M+NH4]+

414.193583

208.8

[M+K]+

435.122918

201.8

[M+H-H2O]+

379.157020

189.0

[M+HCOO]-

441.157961

212.0

[M+CH3COO]-

455.173611

227.8

[M+Na-2H]-

417.134426

193.6

[M]+

396.15921142

195.6

[M]-

396.16030858

195.6

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

Bms-986449

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe