CID 171116391

(3z,5e,8s,9e,11z,14s,19e,24r)-14-hydroxy-24-methyl-2,16-dioxo-8-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[(4-methoxy-4-oxobutanoyl)oxymethyl]oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,19-pentaene-3-carboxylic acid

Structural Information

Molecular Formula
C36H50O15
SMILES
C[C@@H]1CCC/C=C/CCC(=O)C[C@H](C/C=C\C=C\[C@H](C/C=C/C=C(\C(=O)O1)/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)CCC(=O)OC)O)O)O)O
InChI
InChI=1S/C36H50O15/c1-23-13-7-4-3-5-8-14-24(37)21-25(38)15-9-6-10-16-26(17-11-12-18-27(34(44)45)35(46)49-23)50-36-33(43)32(42)31(41)28(51-36)22-48-30(40)20-19-29(39)47-2/h3,5-6,9-12,16,18,23,25-26,28,31-33,36,38,41-43H,4,7-8,13-15,17,19-22H2,1-2H3,(H,44,45)/b5-3+,9-6-,12-11+,16-10+,27-18-/t23-,25+,26-,28-,31-,32+,33-,36-/m1/s1
InChIKey
MBFWWEPRVVUFSE-YJHCHSTOSA-N
Compound name
(3Z,5E,8S,9E,11Z,14S,19E,24R)-14-hydroxy-24-methyl-2,16-dioxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methoxy-4-oxobutanoyl)oxymethyl]oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,19-pentaene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

722.31494 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.32222 277.1
[M+Na]+ 745.30416 279.5
[M-H]- 721.30766 274.3
[M+NH4]+ 740.34876 276.3
[M+K]+ 761.27810 263.0
[M+H-H2O]+ 705.31220 250.5
[M+HCOO]- 767.31314 277.3
[M+CH3COO]- 781.32879 263.7
[M+Na-2H]- 743.28961 294.5
[M]+ 722.31439 284.4
[M]- 722.31549 284.4
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.