CID 42600375

Epi-589

Structural Information

Molecular Formula
C14H19NO4
SMILES
CC1=C(C(=O)C(=C(C1=O)C)CC[C@](C)(C(=O)N)O)C
InChI
InChI=1S/C14H19NO4/c1-7-8(2)12(17)10(9(3)11(7)16)5-6-14(4,19)13(15)18/h19H,5-6H2,1-4H3,(H2,15,18)/t14-/m1/s1
InChIKey
BAANPNDZFYBQIB-CQSZACIVSA-N
Compound name
(2R)-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

89
Patents

265.1314 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.13868 158.4
[M+Na]+ 288.12062 166.7
[M-H]- 264.12412 161.0
[M+NH4]+ 283.16522 174.7
[M+K]+ 304.09456 164.2
[M+H-H2O]+ 248.12866 153.4
[M+HCOO]- 310.12960 177.5
[M+CH3COO]- 324.14525 201.9
[M+Na-2H]- 286.10607 158.3
[M]+ 265.13085 159.6
[M]- 265.13195 159.6
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.