CID 54676868

Atpenin a5

Structural Information

Molecular Formula
C15H21Cl2NO5
SMILES
C[C@@H](C[C@H](C)C(=O)C1=C(C(=C(NC1=O)OC)OC)O)[C@H](CCl)Cl
InChI
InChI=1S/C15H21Cl2NO5/c1-7(9(17)6-16)5-8(2)11(19)10-12(20)13(22-3)15(23-4)18-14(10)21/h7-9H,5-6H2,1-4H3,(H2,18,20,21)/t7-,8-,9-/m0/s1
InChIKey
OVULNOOPECCZRG-CIUDSAMLSA-N
Compound name
3-[(2S,4S,5R)-5,6-dichloro-2,4-dimethylhexanoyl]-4-hydroxy-5,6-dimethoxy-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

18
References

96
Patents

365.07968 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.08696 172.4
[M+Na]+ 388.06890 180.3
[M-H]- 364.07240 172.1
[M+NH4]+ 383.11350 184.3
[M+K]+ 404.04284 175.9
[M+H-H2O]+ 348.07694 168.1
[M+HCOO]- 410.07788 179.1
[M+CH3COO]- 424.09353 212.0
[M+Na-2H]- 386.05435 168.9
[M]+ 365.07913 179.6
[M]- 365.08023 179.6
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