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

147
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

literature stripe

Patent stripe

patents stripe