CID 162911818

[(2s)-2-[8-[(1s,5s)-4-oxo-5-[(z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoyloxy]-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
C45H70O12
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)CCCCCCC[C@H]3C=CC(=O)[C@H]3C/C=C\CC
InChI
InChI=1S/C45H70O12/c1-3-5-13-21-35-32(25-27-37(35)47)19-15-9-7-11-17-23-40(49)54-30-34(31-55-45-44(53)43(52)42(51)39(29-46)57-45)56-41(50)24-18-12-8-10-16-20-33-26-28-38(48)36(33)22-14-6-4-2/h5-6,13-14,25-28,32-36,39,42-46,51-53H,3-4,7-12,15-24,29-31H2,1-2H3/b13-5-,14-6-/t32-,33-,34+,35-,36-,39+,42-,43-,44+,45+/m0/s1
InChIKey
SYJOSMLJXIQXFJ-YENLXDNHSA-N
Compound name
[(2S)-2-[8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoyloxy]-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

802.48676 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.49404 277.2
[M+Na]+ 825.47598 284.9
[M-H]- 801.47948 274.5
[M+NH4]+ 820.52058 282.6
[M+K]+ 841.44992 280.8
[M+H-H2O]+ 785.48402 279.9
[M+HCOO]- 847.48496 293.2
[M+CH3COO]- 861.50061 291.9
[M+Na-2H]- 823.46143 257.6
[M]+ 802.48621 276.1
[M]- 802.48731 276.1
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.