CID 145998426

(8e,10e,14e,16r,17r)-6,16-dihydroxy-4,14-dimethyl-17-[(2s,4r,8s,10z,12e,15s,16s,18r,19s,20r)-4,16,18,20-tetrahydroxy-8-methoxy-15,19-dimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]octadeca-8,10,14-trienoic acid

Structural Information

Molecular Formula
C44H74O11
SMILES
C[C@H]1C/C=C/C=C\C[C@H](CCC[C@H](C[C@H](OC(=O)C[C@H]([C@H]([C@@H](C[C@@H]1O)O)C)O)[C@H](C)[C@@H](/C=C(\C)/CC/C=C/C=C/CC(CC(C)CCC(=O)O)O)O)O)OC
InChI
InChI=1S/C44H74O11/c1-30(17-12-8-7-9-14-19-35(45)25-31(2)23-24-43(51)52)26-39(48)34(5)42-27-36(46)20-16-22-37(54-6)21-15-11-10-13-18-32(3)38(47)28-40(49)33(4)41(50)29-44(53)55-42/h7-11,13-15,26,31-42,45-50H,12,16-25,27-29H2,1-6H3,(H,51,52)/b8-7+,13-10+,14-9+,15-11-,30-26+/t31?,32-,33-,34+,35?,36+,37+,38-,39+,40+,41+,42-/m0/s1
InChIKey
YDAASCQXIKRLNG-RYVJNYSNSA-N
Compound name
(8E,10E,14E,16R,17R)-6,16-dihydroxy-4,14-dimethyl-17-[(2S,4R,8S,10Z,12E,15S,16S,18R,19S,20R)-4,16,18,20-tetrahydroxy-8-methoxy-15,19-dimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl]octadeca-8,10,14-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

778.52313 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.53041 285.1
[M+Na]+ 801.51235 288.0
[M-H]- 777.51585 283.8
[M+NH4]+ 796.55695 243.4
[M+K]+ 817.48629 270.2
[M+H-H2O]+ 761.52039 256.9
[M+HCOO]- 823.52133 245.8
[M+CH3COO]- 837.53698 276.7
[M+Na-2H]- 799.49780 307.1
[M]+ 778.52258 297.9
[M]- 778.52368 297.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.