CID 101740647

[(2s)-2-hydroxy-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
C27H44O10
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)O
InChI
InChI=1S/C27H44O10/c1-2-3-7-11-20-18(13-14-21(20)30)10-8-5-4-6-9-12-23(31)35-16-19(29)17-36-27-26(34)25(33)24(32)22(15-28)37-27/h3,7,13-14,18-20,22,24-29,32-34H,2,4-6,8-12,15-17H2,1H3/b7-3-/t18-,19+,20-,22+,24-,25-,26+,27+/m0/s1
InChIKey
AABZWWBXDMYGEW-VHLFVCRRSA-N
Compound name
[(2S)-2-hydroxy-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

528.29346 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.30074 227.1
[M+Na]+ 551.28268 225.5
[M-H]- 527.28618 225.3
[M+NH4]+ 546.32728 229.5
[M+K]+ 567.25662 223.2
[M+H-H2O]+ 511.29072 219.8
[M+HCOO]- 573.29166 233.7
[M+CH3COO]- 587.30731 238.6
[M+Na-2H]- 549.26813 216.9
[M]+ 528.29291 230.6
[M]- 528.29401 230.6
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.