PubChemLite - Danusertib (C26H30N6O3)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=CC=C(C=C2)C(=O)NC3=NNC4=C3CN(C4)C(=O)[C@@H](C5=CC=CC=C5)OC

InChI

InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1

InChIKey

XKFTZKGMDDZMJI-HSZRJFAPSA-N

Compound name

N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

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]+	475.24523	212.0
[M+Na]+	497.22717	221.6
[M+NH4]+	492.27177	215.7
[M+K]+	513.20111	220.7
[M-H]-	473.23067	215.5
[M+Na-2H]-	495.21262	216.8
[M]+	474.23740	213.8
[M]-	474.23850	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.24523

212.0

[M+Na]+

497.22717

221.6

[M+NH4]+

492.27177

215.7

[M+K]+

513.20111

220.7

[M-H]-

473.23067

215.5

[M+Na-2H]-

495.21262

216.8

[M]+

474.23740

213.8

[M]-

474.23850

213.8

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

Danusertib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe