CID 54676869

Atpenin b

Structural Information

Molecular Formula
C15H23NO5
SMILES
CC[C@@H](C)C[C@H](C)C(=O)C1=C(C(=C(NC1=O)OC)OC)O
InChI
InChI=1S/C15H23NO5/c1-6-8(2)7-9(3)11(17)10-12(18)13(20-4)15(21-5)16-14(10)19/h8-9H,6-7H2,1-5H3,(H2,16,18,19)/t8-,9+/m1/s1
InChIKey
UQWHXKHYKUVKKD-BDAKNGLRSA-N
Compound name
3-[(2S,4R)-2,4-dimethylhexanoyl]-4-hydroxy-5,6-dimethoxy-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

131
Patents

297.15762 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.16490 167.1
[M+Na]+ 320.14684 174.2
[M-H]- 296.15034 167.0
[M+NH4]+ 315.19144 180.2
[M+K]+ 336.12078 172.3
[M+H-H2O]+ 280.15488 160.5
[M+HCOO]- 342.15582 183.8
[M+CH3COO]- 356.17147 203.3
[M+Na-2H]- 318.13229 165.0
[M]+ 297.15707 171.5
[M]- 297.15817 171.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.