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
2
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]+ 351.216596 190.7
[M+Na]+ 373.198538 191.7
[M-H]- 349.202044 184.5
[M+NH4]+ 368.243143 188.0
[M+K]+ 389.172478 186.2
[M+H-H2O]+ 333.206580 184.4
[M+HCOO]- 395.207521 192.9
[M+CH3COO]- 409.223171 207.2
[M+Na-2H]- 371.183986 184.2
[M]+ 350.20877142 191.6
[M]- 350.20986858 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.