CID 21080048

9-hydroxytraumatin

Structural Information

Molecular Formula
C12H20O4
SMILES
C(CCCC(/C=C/C=O)O)CCCC(=O)O
InChI
InChI=1S/C12H20O4/c13-10-6-8-11(14)7-4-2-1-3-5-9-12(15)16/h6,8,10-11,14H,1-5,7,9H2,(H,15,16)/b8-6+
InChIKey
ADPDWAFVBDMZSV-SOFGYWHQSA-N
Compound name
(E)-9-hydroxy-12-oxododec-10-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

53
Patents

228.13615 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.14343 155.7
[M+Na]+ 251.12537 160.0
[M-H]- 227.12887 152.2
[M+NH4]+ 246.16997 172.2
[M+K]+ 267.09931 157.4
[M+H-H2O]+ 211.13341 150.3
[M+HCOO]- 273.13435 174.1
[M+CH3COO]- 287.15000 186.3
[M+Na-2H]- 249.11082 156.1
[M]+ 228.13560 157.7
[M]- 228.13670 157.7
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