CID 16070111

Aderbasib

Structural Information

Molecular Formula
C21H28N4O5
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

compound 2d structure
3
Annotation Hits

2
References

200
Patents

416.20596 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.21324 199.6
[M+Na]+ 439.19518 209.2
[M+NH4]+ 434.23978 205.4
[M+K]+ 455.16912 205.1
[M-H]- 415.19868 208.8
[M+Na-2H]- 437.18063 206.5
[M]+ 416.20541 204.3
[M]- 416.20651 204.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe