CID 163194994

[(2s)-2-[6-[(1s,5s)-4-oxo-5-[(z)-pent-2-enyl]cyclopent-2-en-1-yl]hexanoyloxy]-3-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 8-[(1s,5s)-4-oxo-5-[(z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate

Structural Information

Molecular Formula
C43H66O12
SMILES
CC/C=C\C[C@H]1[C@H](C=CC1=O)CCCCCCCC(=O)OC[C@H](CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)OC(=O)CCCCC[C@H]3C=CC(=O)[C@H]3C/C=C\CC
InChI
InChI=1S/C43H66O12/c1-3-5-11-19-33-30(23-25-35(33)45)17-13-8-7-9-15-21-38(47)52-28-32(29-53-43-42(51)41(50)40(49)37(27-44)55-43)54-39(48)22-16-10-14-18-31-24-26-36(46)34(31)20-12-6-4-2/h5-6,11-12,23-26,30-34,37,40-44,49-51H,3-4,7-10,13-22,27-29H2,1-2H3/b11-5-,12-6-/t30-,31-,32+,33-,34-,37+,40-,41-,42+,43+/m0/s1
InChIKey
FXAOGBMUKJMRHB-UFBSSYTOSA-N
Compound name
[(2S)-2-[6-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]hexanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

774.45544 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.46272 270.8
[M+Na]+ 797.44466 278.9
[M-H]- 773.44816 268.8
[M+NH4]+ 792.48926 276.2
[M+K]+ 813.41860 273.9
[M+H-H2O]+ 757.45270 273.6
[M+HCOO]- 819.45364 287.6
[M+CH3COO]- 833.46929 286.7
[M+Na-2H]- 795.43011 251.9
[M]+ 774.45489 269.5
[M]- 774.45599 269.5
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.