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 218.2
[M+Na]+ 493.27718 216.1
[M-H]- 469.28068 214.0
[M+NH4]+ 488.32178 214.6
[M+K]+ 509.25112 214.2
[M+H-H2O]+ 453.28522 211.0
[M+HCOO]- 515.28616 220.1
[M+CH3COO]- 529.30181 231.1
[M+Na-2H]- 491.26263 207.3
[M]+ 470.28741 219.5
[M]- 470.28851 219.5
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.