CID 54676867

Atpenin a4

Structural Information

Molecular Formula
C15H22ClNO5
SMILES
C[C@@H](C[C@H](C)C(=O)C1=C(C(=C(NC1=O)OC)OC)O)[C@H](C)Cl
InChI
InChI=1S/C15H22ClNO5/c1-7(9(3)16)6-8(2)11(18)10-12(19)13(21-4)15(22-5)17-14(10)20/h7-9H,6H2,1-5H3,(H2,17,19,20)/t7-,8-,9-/m0/s1
InChIKey
LDPADGWFJFHTLH-CIUDSAMLSA-N
Compound name
3-[(2S,4S,5S)-5-chloro-2,4-dimethylhexanoyl]-4-hydroxy-5,6-dimethoxy-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

11
Patents

331.11865 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.12593 169.8
[M+Na]+ 354.10787 177.4
[M-H]- 330.11137 169.9
[M+NH4]+ 349.15247 182.4
[M+K]+ 370.08181 174.3
[M+H-H2O]+ 314.11591 164.5
[M+HCOO]- 376.11685 181.2
[M+CH3COO]- 390.13250 207.9
[M+Na-2H]- 352.09332 166.5
[M]+ 331.11810 175.8
[M]- 331.11920 175.8
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