CID 53477464

12-oxo-resolvin e1

Structural Information

Molecular Formula
C20H28O5
SMILES
CC[C@@H](/C=C/C=C\CC(=O)/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O
InChI
InChI=1S/C20H28O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17,19,21,23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,19+/m0/s1
InChIKey
IEJXJLXCFNXYAY-IFAPNEAUSA-N
Compound name
(5S,6Z,8E,10E,14Z,16E,18S)-5,18-dihydroxy-12-oxoicosa-6,8,10,14,16-pentaenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.19366 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.20094 189.2
[M+Na]+ 371.18288 190.6
[M-H]- 347.18638 183.1
[M+NH4]+ 366.22748 186.4
[M+K]+ 387.15682 184.4
[M+H-H2O]+ 331.19092 183.0
[M+HCOO]- 393.19186 191.8
[M+CH3COO]- 407.20751 205.8
[M+Na-2H]- 369.16833 182.7
[M]+ 348.19311 189.3
[M]- 348.19421 189.3
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.