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

109
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 160.9
[M+Na]+ 288.12062 170.2
[M+NH4]+ 283.16522 165.7
[M+K]+ 304.09456 167.1
[M-H]- 264.12412 160.0
[M+Na-2H]- 286.10607 162.4
[M]+ 265.13085 161.6
[M]- 265.13195 161.6
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