CID 5373081

Obscurolide a3

Structural Information

Molecular Formula
C15H19NO4
SMILES
CC(/C=C/C1C(CC(=O)O1)NC2=CC=C(C=C2)CO)O
InChI
InChI=1S/C15H19NO4/c1-10(18)2-7-14-13(8-15(19)20-14)16-12-5-3-11(9-17)4-6-12/h2-7,10,13-14,16-18H,8-9H2,1H3/b7-2+
InChIKey
SNVFXNDFGJQWAO-FARCUNLSSA-N
Compound name
5-[(E)-3-hydroxybut-1-enyl]-4-[4-(hydroxymethyl)anilino]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

277.1314 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.13868 164.6
[M+Na]+ 300.12062 169.7
[M-H]- 276.12412 169.1
[M+NH4]+ 295.16522 179.4
[M+K]+ 316.09456 166.8
[M+H-H2O]+ 260.12866 158.1
[M+HCOO]- 322.12960 183.8
[M+CH3COO]- 336.14525 196.3
[M+Na-2H]- 298.10607 164.9
[M]+ 277.13085 162.9
[M]- 277.13195 162.9
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.