CID 124202383

Resolvin t3

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C=C\C(/C=C/C=C/C(C(CCCCCC(=O)O)O)O)O

InChI

InChI=1S/C22H34O5/c1-2-3-4-5-6-7-9-14-19(23)15-12-13-17-21(25)20(24)16-10-8-11-18-22(26)27/h3-4,6-7,9,12-15,17,19-21,23-25H,2,5,8,10-11,16,18H2,1H3,(H,26,27)/b4-3-,7-6-,14-9+,15-12+,17-13+

InChIKey

BCZZVMYJQJPMKV-DGIURTQMSA-N

Compound name

(9E,11E,14E,16Z,19Z)-7,8,13-trihydroxydocosa-9,11,14,16,19-pentaenoic acid

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 51
Patents: 378.24063 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

Patent stripe