CID 171037420

8-isoprostane-glucuronide(2-)

Structural Information

Molecular Formula
C26H42O11
SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@H]1C/C=C\CCCC(=O)O)O)O)OC2[C@H]([C@@H]([C@H](C(O2)C(=O)O)O)O)O
InChI
InChI=1S/C26H42O11/c1-2-3-6-9-15(36-26-23(33)21(31)22(32)24(37-26)25(34)35)12-13-17-16(18(27)14-19(17)28)10-7-4-5-8-11-20(29)30/h4,7,12-13,15-19,21-24,26-28,31-33H,2-3,5-6,8-11,14H2,1H3,(H,29,30)(H,34,35)/b7-4-,13-12+/t15-,16-,17+,18-,19+,21+,22+,23-,24?,26?/m0/s1
InChIKey
NLZULYVCGNMYSF-YLJGXUAISA-N
Compound name
(3R,4R,5S)-6-[(E,3S)-1-[(1R,2S,3S,5R)-2-[(Z)-6-carboxyhex-2-enyl]-3,5-dihydroxycyclopentyl]oct-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.2727 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.27998 224.5
[M+Na]+ 553.26192 222.1
[M-H]- 529.26542 220.1
[M+NH4]+ 548.30652 225.4
[M+K]+ 569.23586 219.9
[M+H-H2O]+ 513.26996 218.4
[M+HCOO]- 575.27090 226.3
[M+CH3COO]- 589.28655 237.4
[M+Na-2H]- 551.24737 211.9
[M]+ 530.27215 223.4
[M]- 530.27325 223.4
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.