CID 53477458

10,11-dihydro-12-oxo-resolvin e1

Structural Information

Molecular Formula
C20H30O5
SMILES
CC[C@@H](/C=C/C=C\CC(=O)CC/C=C/C=C\[C@H](CCCC(=O)O)O)O
InChI
InChI=1S/C20H30O5/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/h3-5,7-9,11,13,17,19,21,23H,2,6,10,12,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,13-7-/t17-,19+/m0/s1
InChIKey
ZVAAQQQCGCHARU-WQYJQXTLSA-N
Compound name
(5S,6Z,8E,14Z,16E,18S)-5,18-dihydroxy-12-oxoicosa-6,8,14,16-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.20932 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.21660 190.7
[M+Na]+ 373.19854 191.7
[M-H]- 349.20204 184.5
[M+NH4]+ 368.24314 188.0
[M+K]+ 389.17248 186.2
[M+H-H2O]+ 333.20658 184.4
[M+HCOO]- 395.20752 192.9
[M+CH3COO]- 409.22317 207.2
[M+Na-2H]- 371.18399 184.2
[M]+ 350.20877 191.6
[M]- 350.20987 191.6
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.