CID 636605

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

Structural Information

Molecular Formula
C28H42O9
SMILES
CC(=CC[C@@H](/C(=C/C=C/C(=C/[C@](C)(C/C=C/C=C/C(=O)O)O)/C)/C)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C
InChI
InChI=1S/C28H42O9/c1-18(2)13-14-21(36-27-26(34)25(33)24(32)22(17-29)37-27)20(4)11-9-10-19(3)16-28(5,35)15-8-6-7-12-23(30)31/h6-13,16,21-22,24-27,29,32-35H,14-15,17H2,1-5H3,(H,30,31)/b8-6+,10-9+,12-7+,19-16+,20-11+/t21-,22+,24+,25-,26-,27-,28-/m0/s1
InChIKey
HTGFZKQPJXUSTN-QFVPHOAWSA-N
Compound name
(2E,4E,7S,8E,10E,12E,14S)-7-hydroxy-7,9,13,17-tetramethyl-14-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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

522.2829 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.29018 210.4
[M+Na]+ 545.27212 215.5
[M-H]- 521.27562 213.4
[M+NH4]+ 540.31672 212.2
[M+K]+ 561.24606 213.0
[M+H-H2O]+ 505.28016 220.1
[M+HCOO]- 567.28110 218.0
[M+CH3COO]- 581.29675 236.7
[M+Na-2H]- 543.25757 198.6
[M]+ 522.28235 206.3
[M]- 522.28345 206.3
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.