CID 171037422

5-epi-5-f2t-isop-glucuronide

Structural Information

Molecular Formula
C26H42O11
SMILES
CCCCC/C=C\C[C@H]1[C@@H](C[C@@H]([C@H]1/C=C/[C@@H](CCCC(=O)O)OC2[C@H]([C@@H]([C@H](C(O2)C(=O)O)O)O)O)O)O
InChI
InChI=1S/C26H42O11/c1-2-3-4-5-6-7-10-16-17(19(28)14-18(16)27)13-12-15(9-8-11-20(29)30)36-26-23(33)21(31)22(32)24(37-26)25(34)35/h6-7,12-13,15-19,21-24,26-28,31-33H,2-5,8-11,14H2,1H3,(H,29,30)(H,34,35)/b7-6-,13-12+/t15-,16-,17+,18-,19+,21-,22-,23+,24?,26?/m1/s1
InChIKey
LKJKBLUIGXHKEY-DJLADOILSA-N
Compound name
(3R,4R,5S)-6-[(E,3R)-6-carboxy-1-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(Z)-oct-2-enyl]cyclopentyl]hex-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

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.27998 225.3
[M+Na]+ 553.26192 224.7
[M+NH4]+ 548.30652 226.0
[M+K]+ 569.23586 226.8
[M-H]- 529.26542 226.9
[M+Na-2H]- 551.24737 215.7
[M]+ 530.27215 222.3
[M]- 530.27325 222.3
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.