CID 139587463

(2e,4e,7s,8e,10e,12e,14r)-7-hydroxy-7,9,13,17-tetramethyl-14-[(2s,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadeca-2,4,8,10,12,16-hexaenoic acid

Structural Information

Molecular Formula
C28H42O8
SMILES
C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H](CC=C(C)C)/C(=C/C=C/C(=C/[C@](C)(C/C=C/C=C/C(=O)O)O)/C)/C)O)O)O
InChI
InChI=1S/C28H42O8/c1-18(2)14-15-22(36-27-26(33)25(32)24(31)21(5)35-27)20(4)12-10-11-19(3)17-28(6,34)16-9-7-8-13-23(29)30/h7-14,17,21-22,24-27,31-34H,15-16H2,1-6H3,(H,29,30)/b9-7+,11-10+,13-8+,19-17+,20-12+/t21-,22-,24-,25+,26+,27-,28+/m1/s1
InChIKey
LUVNAVZCRYWYPQ-NVPBYRBVSA-N
Compound name
(2E,4E,7S,8E,10E,12E,14R)-7-hydroxy-7,9,13,17-tetramethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadeca-2,4,8,10,12,16-hexaenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.28796 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.29524 209.1
[M+Na]+ 529.27718 215.8
[M-H]- 505.28068 212.0
[M+NH4]+ 524.32178 212.6
[M+K]+ 545.25112 217.9
[M+H-H2O]+ 489.28522 217.7
[M+HCOO]- 551.28616 218.5
[M+CH3COO]- 565.30181 236.1
[M+Na-2H]- 527.26263 211.9
[M]+ 506.28741 206.0
[M]- 506.28851 206.0
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

No patent data available for this compound.