CID 171037427

Sarcoehrendin i

Structural Information

Molecular Formula
C25H40O7
SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1/C=C\CCCCC(=O)OC)O)OC(=O)C)OC(=O)C
InChI
InChI=1S/C25H40O7/c1-5-6-9-12-20(31-18(2)26)15-16-22-21(23(28)17-24(22)32-19(3)27)13-10-7-8-11-14-25(29)30-4/h10,13,15-16,20-24,28H,5-9,11-12,14,17H2,1-4H3/b13-10-,16-15+/t20-,21+,22+,23-,24+/m0/s1
InChIKey
YFKVHMFAMUUTDI-HHNLZXQZSA-N
Compound name
methyl (Z)-7-[(1R,2R,3R,5S)-3-acetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]-5-hydroxycyclopentyl]hept-6-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.2774 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.28468 214.4
[M+Na]+ 475.26662 215.2
[M-H]- 451.27012 214.2
[M+NH4]+ 470.31122 222.7
[M+K]+ 491.24056 212.4
[M+H-H2O]+ 435.27466 207.7
[M+HCOO]- 497.27560 226.6
[M+CH3COO]- 511.29125 231.1
[M+Na-2H]- 473.25207 204.0
[M]+ 452.27685 220.9
[M]- 452.27795 220.9
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.