PubChemLite - Fidrisertib (C31H42N6O4)

Structural Information

Molecular Formula

SMILES

CCOC1(CCN(CC1)C(C)C)C2=CN=C(C=C2)C3=CN4C(=C3)C(=CC=N4)N5CCN(CC5)C(=O)O[C@@H]6CCOC6

InChI

InChI=1S/C31H42N6O4/c1-4-40-31(9-12-34(13-10-31)23(2)3)25-5-6-27(32-20-25)24-19-29-28(7-11-33-37(29)21-24)35-14-16-36(17-15-35)30(38)41-26-8-18-39-22-26/h5-7,11,19-21,23,26H,4,8-10,12-18,22H2,1-3H3/t26-/m1/s1

InChIKey

SWVYYNLRVIYURK-AREMUKBSSA-N

Compound name

[(3R)-oxolan-3-yl] 4-[6-[5-(4-ethoxy-1-propan-2-ylpiperidin-4-yl)pyridin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate

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]+	563.33408	233.4
[M+Na]+	585.31602	234.3
[M-H]-	561.31952	241.2
[M+NH4]+	580.36062	232.6
[M+K]+	601.28996	230.0
[M+H-H2O]+	545.32406	218.1
[M+HCOO]-	607.32500	236.6
[M+CH3COO]-	621.34065	235.9
[M+Na-2H]-	583.30147	224.4
[M]+	562.32625	229.7
[M]-	562.32735	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.33408

233.4

[M+Na]+

585.31602

234.3

[M-H]-

561.31952

241.2

[M+NH4]+

580.36062

232.6

[M+K]+

601.28996

230.0

[M+H-H2O]+

545.32406

218.1

[M+HCOO]-

607.32500

236.6

[M+CH3COO]-

621.34065

235.9

[M+Na-2H]-

583.30147

224.4

[M]+

562.32625

229.7

[M]-

562.32735

229.7

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

Fidrisertib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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