PubChemLite - Rk-582 (C27H35FN6O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(C[C@@H](O1)C)C2=CC3=C(C(=C2)F)C4(CCN(CC4)C5=NC6=C(CCCN6C)C(=O)N5)C(=O)N3C

InChI

InChI=1S/C27H35FN6O3/c1-16-14-34(15-17(2)37-16)18-12-20(28)22-21(13-18)32(4)25(36)27(22)7-10-33(11-8-27)26-29-23-19(24(35)30-26)6-5-9-31(23)3/h12-13,16-17H,5-11,14-15H2,1-4H3,(H,29,30,35)/t16-,17+

InChIKey

KZUPFZKALLNBBV-CALCHBBNSA-N

Compound name

6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-fluoro-1-methyl-1'-(8-methyl-4-oxo-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-2-yl)spiro[indole-3,4'-piperidine]-2-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]+	511.28276	237.5
[M+Na]+	533.26470	244.6
[M-H]-	509.26820	240.1
[M+NH4]+	528.30930	239.2
[M+K]+	549.23864	236.1
[M+H-H2O]+	493.27274	221.6
[M+HCOO]-	555.27368	235.5
[M+CH3COO]-	569.28933	240.0
[M+Na-2H]-	531.25015	228.6
[M]+	510.27493	229.6
[M]-	510.27603	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.28276

237.5

[M+Na]+

533.26470

244.6

[M-H]-

509.26820

240.1

[M+NH4]+

528.30930

239.2

[M+K]+

549.23864

236.1

[M+H-H2O]+

493.27274

221.6

[M+HCOO]-

555.27368

235.5

[M+CH3COO]-

569.28933

240.0

[M+Na-2H]-

531.25015

228.6

[M]+

510.27493

229.6

[M]-

510.27603

229.6

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

Rk-582

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe