CID 124202379

Resolvin t1

Structural Information

Molecular Formula
C22H34O5
SMILES
CCC(/C=C/C=C\C=C\C(C/C=C\C=C\C(CCCCCC(=O)O)O)O)O
InChI
InChI=1S/C22H34O5/c1-2-19(23)13-7-3-4-8-14-20(24)15-9-5-10-16-21(25)17-11-6-12-18-22(26)27/h3-5,7-10,13-14,16,19-21,23-25H,2,6,11-12,15,17-18H2,1H3,(H,26,27)/b4-3-,9-5-,13-7+,14-8+,16-10+
InChIKey
GGPSRSCVYRYOSY-PJPPRHTRSA-N
Compound name
(8E,10Z,14E,16Z,18E)-7,13,20-trihydroxydocosa-8,10,14,16,18-pentaenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

42
Patents

378.24063 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.24791 200.2
[M+Na]+ 401.22985 200.0
[M-H]- 377.23335 192.2
[M+NH4]+ 396.27445 192.4
[M+K]+ 417.20379 193.2
[M+H-H2O]+ 361.23789 193.7
[M+HCOO]- 423.23883 197.3
[M+CH3COO]- 437.25448 210.3
[M+Na-2H]- 399.21530 192.1
[M]+ 378.24008 199.8
[M]- 378.24118 199.8
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