CID 5283236

(e,4r,7z)-4-hydroxy-7-[(2s)-2-hydroxy-2-[(z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoic acid

Structural Information

Molecular Formula
C20H28O5
SMILES
CCCCC/C=C\C[C@@]\1(C=CC(=O)/C1=C\C=C\[C@@H](CCC(=O)O)O)O
InChI
InChI=1S/C20H28O5/c1-2-3-4-5-6-7-14-20(25)15-13-18(22)17(20)10-8-9-16(21)11-12-19(23)24/h6-10,13,15-16,21,25H,2-5,11-12,14H2,1H3,(H,23,24)/b7-6-,9-8+,17-10+/t16-,20-/m0/s1
InChIKey
MEOINZQEJRNAIG-PBMUXNFTSA-N
Compound name
(E,4R,7Z)-4-hydroxy-7-[(2S)-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.19366 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.20094 186.6
[M+Na]+ 371.18288 190.3
[M-H]- 347.18638 184.7
[M+NH4]+ 366.22748 201.3
[M+K]+ 387.15682 184.5
[M+H-H2O]+ 331.19092 181.7
[M+HCOO]- 393.19186 202.1
[M+CH3COO]- 407.20751 205.0
[M+Na-2H]- 369.16833 182.5
[M]+ 348.19311 187.3
[M]- 348.19421 187.3
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.