PubChemLite - Cbl-b-in-3 (C30H34F3N5O)

Structural Information

Molecular Formula

SMILES

C[C@H]1CCCN(C1)CC2=CC3=C(CN(C3=O)C4=CC=CC(=C4)C5(CC(C5)C)C6=NN=CN6C)C(=C2)C(F)(F)F

InChI

InChI=1S/C30H34F3N5O/c1-19-6-5-9-37(15-19)16-21-10-24-25(26(11-21)30(31,32)33)17-38(27(24)39)23-8-4-7-22(12-23)29(13-20(2)14-29)28-35-34-18-36(28)3/h4,7-8,10-12,18-20H,5-6,9,13-17H2,1-3H3/t19-,20?,29?/m0/s1

InChIKey

HUOLMBXGHHSYHC-QORSJFMISA-N

Compound name

2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

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]+	538.27883	234.1
[M+Na]+	560.26077	240.0
[M+NH4]+	555.30537	235.0
[M+K]+	576.23471	236.0
[M-H]-	536.26427	232.9
[M+Na-2H]-	558.24622	235.6
[M]+	537.27100	233.5
[M]-	537.27210	233.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.27883

234.1

[M+Na]+

560.26077

240.0

[M+NH4]+

555.30537

235.0

[M+K]+

576.23471

236.0

[M-H]-

536.26427

232.9

[M+Na-2H]-

558.24622

235.6

[M]+

537.27100

233.5

[M]-

537.27210

233.5

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

Cbl-b-in-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe