PubChemLite - Aderbasib (C21H28N4O5)

Structural Information

Molecular Formula

SMILES

COC(=O)N1CC2(CC2)C[C@@H]([C@H]1C(=O)N3CCN(CC3)C4=CC=CC=C4)C(=O)NO

InChI

InChI=1S/C21H28N4O5/c1-30-20(28)25-14-21(7-8-21)13-16(18(26)22-29)17(25)19(27)24-11-9-23(10-12-24)15-5-3-2-4-6-15/h2-6,16-17,29H,7-14H2,1H3,(H,22,26)/t16-,17-/m0/s1

InChIKey

DJXMSZSZEIKLQZ-IRXDYDNUSA-N

Compound name

methyl (6S,7S)-7-(hydroxycarbamoyl)-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-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]+	417.21324	204.2
[M+Na]+	439.19518	207.5
[M-H]-	415.19868	209.3
[M+NH4]+	434.23978	206.3
[M+K]+	455.16912	203.7
[M+H-H2O]+	399.20322	194.7
[M+HCOO]-	461.20416	213.5
[M+CH3COO]-	475.21981	224.1
[M+Na-2H]-	437.18063	202.2
[M]+	416.20541	200.4
[M]-	416.20651	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.21324

204.2

[M+Na]+

439.19518

207.5

[M-H]-

415.19868

209.3

[M+NH4]+

434.23978

206.3

[M+K]+

455.16912

203.7

[M+H-H2O]+

399.20322

194.7

[M+HCOO]-

461.20416

213.5

[M+CH3COO]-

475.21981

224.1

[M+Na-2H]-

437.18063

202.2

[M]+

416.20541

200.4

[M]-

416.20651

200.4

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

Aderbasib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe