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

literature stripe

Patent stripe

patents stripe