CID 163186618

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

Structural Information

Molecular Formula
C49H76O17
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[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)OC(=O)CCCCC[C@H]4C=CC(=O)[C@H]4C/C=C\CC
InChI
InChI=1S/C49H76O17/c1-3-5-11-19-34-31(23-25-36(34)51)17-13-8-7-9-15-21-40(53)61-28-33(64-41(54)22-16-10-14-18-32-24-26-37(52)35(32)20-12-6-4-2)29-62-48-47(60)45(58)43(56)39(66-48)30-63-49-46(59)44(57)42(55)38(27-50)65-49/h5-6,11-12,23-26,31-35,38-39,42-50,55-60H,3-4,7-10,13-22,27-30H2,1-2H3/b11-5-,12-6-/t31-,32-,33+,34-,35-,38+,39+,42-,43-,44-,45-,46+,47+,48+,49-/m0/s1
InChIKey
GXTGTCSHGJLVPW-LMHPMGQISA-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-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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

936.50824 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 937.51552 295.2
[M+Na]+ 959.49746 296.2
[M-H]- 935.50096 294.9
[M+NH4]+ 954.54206 295.9
[M+K]+ 975.47140 295.7
[M+H-H2O]+ 919.50550 282.3
[M+HCOO]- 981.50644 296.4
[M+CH3COO]- 995.52209 314.4
[M+Na-2H]- 957.48291 314.1
[M]+ 936.50769 298.9
[M]- 936.50879 298.9
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.