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	211.0
[M+Na]+	497.22717	212.7
[M-H]-	473.23067	216.6
[M+NH4]+	492.27177	214.1
[M+K]+	513.20111	206.9
[M+H-H2O]+	457.23521	198.5
[M+HCOO]-	519.23615	220.2
[M+CH3COO]-	533.25180	215.6
[M+Na-2H]-	495.21262	205.4
[M]+	474.23740	206.3
[M]-	474.23850	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.24523

211.0

[M+Na]+

497.22717

212.7

[M-H]-

473.23067

216.6

[M+NH4]+

492.27177

214.1

[M+K]+

513.20111

206.9

[M+H-H2O]+

457.23521

198.5

[M+HCOO]-

519.23615

220.2

[M+CH3COO]-

533.25180

215.6

[M+Na-2H]-

495.21262

205.4

[M]+

474.23740

206.3

[M]-

474.23850

206.3

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

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