CID 5467708

Obscurolide a2

Structural Information

Molecular Formula
C15H17NO4
SMILES
CC(/C=C/C1C(CC(=O)O1)NC2=CC=C(C=C2)C=O)O
InChI
InChI=1S/C15H17NO4/c1-10(18)2-7-14-13(8-15(19)20-14)16-12-5-3-11(9-17)4-6-12/h2-7,9-10,13-14,16,18H,8H2,1H3/b7-2+
InChIKey
RYJWSNUDETVRFF-FARCUNLSSA-N
Compound name
4-[[2-[(E)-3-hydroxybut-1-enyl]-5-oxooxolan-3-yl]amino]benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

275.11575 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.12303 163.0
[M+Na]+ 298.10497 168.9
[M-H]- 274.10847 168.9
[M+NH4]+ 293.14957 178.5
[M+K]+ 314.07891 166.2
[M+H-H2O]+ 258.11301 156.4
[M+HCOO]- 320.11395 183.9
[M+CH3COO]- 334.12960 197.8
[M+Na-2H]- 296.09042 163.8
[M]+ 275.11520 162.5
[M]- 275.11630 162.5
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

No patent data available for this compound.