CID 129626680

Chebi:137547

Structural Information

Molecular Formula
C20H32O6
SMILES
CCCCC[C@@H](/C=C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)O)OO
InChI
InChI=1S/C20H32O6/c1-2-3-8-12-17(26-25)13-9-6-4-5-7-10-14-18(21)19(22)15-11-16-20(23)24/h4-7,9-10,13-14,17-19,21-22,25H,2-3,8,11-12,15-16H2,1H3,(H,23,24)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1
InChIKey
ZTTPPKHGJLLMDB-SSQFXEBMSA-N
Compound name
(5S,6R,7E,9E,11Z,13E,15S)-15-hydroperoxy-5,6-dihydroxyicosa-7,9,11,13-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.21988 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.227156 195.0
[M+Na]+ 391.209098 195.1
[M-H]- 367.212604 187.3
[M+NH4]+ 386.253703 190.7
[M+K]+ 407.183038 190.1
[M+H-H2O]+ 351.217140 188.5
[M+HCOO]- 413.218081 195.1
[M+CH3COO]- 427.233731 207.9
[M+Na-2H]- 389.194546 188.0
[M]+ 368.21933142 196.1
[M]- 368.22042858 196.1
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.