PubChemLite - Onalespib (C24H31N3O3)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC(=C(C=C1O)O)C(=O)N2CC3=C(C2)C=C(C=C3)CN4CCN(CC4)C

InChI

InChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3

InChIKey

IFRGXKKQHBVPCQ-UHFFFAOYSA-N

Compound name

(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone

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]+	410.24382	203.2
[M+Na]+	432.22576	214.5
[M+NH4]+	427.27036	208.6
[M+K]+	448.19970	210.5
[M-H]-	408.22926	206.1
[M+Na-2H]-	430.21121	206.2
[M]+	409.23599	205.3
[M]-	409.23709	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.24382

203.2

[M+Na]+

432.22576

214.5

[M+NH4]+

427.27036

208.6

[M+K]+

448.19970

210.5

[M-H]-

408.22926

206.1

[M+Na-2H]-

430.21121

206.2

[M]+

409.23599

205.3

[M]-

409.23709

205.3

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

Onalespib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe