CID 137333868

Marinolic acid c

Structural Information

Molecular Formula
C25H42O8
SMILES
C[C@H](/C=C/C[C@H]1CO[C@H]([C@@H]([C@@H]1O)O)C/C(=C/C(=O)OCCCCCCCC(=O)O)/C)[C@H](C)O
InChI
InChI=1S/C25H42O8/c1-17(15-23(29)32-13-8-6-4-5-7-12-22(27)28)14-21-25(31)24(30)20(16-33-21)11-9-10-18(2)19(3)26/h9-10,15,18-21,24-26,30-31H,4-8,11-14,16H2,1-3H3,(H,27,28)/b10-9+,17-15+/t18-,19+,20+,21+,24-,25+/m1/s1
InChIKey
RJHPSMAZNAJFHT-YUDKCSBMSA-N
Compound name
8-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoyl]oxyoctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

470.28796 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.29524 216.2
[M+Na]+ 493.27718 217.9
[M+NH4]+ 488.32178 218.9
[M+K]+ 509.25112 217.7
[M-H]- 469.28068 215.5
[M+Na-2H]- 491.26263 209.1
[M]+ 470.28741 217.8
[M]- 470.28851 217.8
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.