CID 6448834

152561-64-3

Structural Information

Molecular Formula
C20H34O5
SMILES
CCCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](CCCCC(=O)O)O)O)O
InChI
InChI=1S/C20H34O5/c1-2-3-4-5-6-10-16-17(19(23)14-18(16)22)13-12-15(21)9-7-8-11-20(24)25/h5-6,12-13,15-19,21-23H,2-4,7-11,14H2,1H3,(H,24,25)/b6-5-,13-12+/t15-,16+,17+,18-,19+/m0/s1
InChIKey
QGRKYMSOAVMXSN-OPLCCCICSA-N
Compound name
(E,6S)-8-[(1R,2R,3S,5R)-2-[(Z)-hept-2-enyl]-3,5-dihydroxycyclopentyl]-6-hydroxyoct-7-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.24063 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.24791 191.9
[M+Na]+ 377.22985 193.4
[M-H]- 353.23335 188.1
[M+NH4]+ 372.27445 203.9
[M+K]+ 393.20379 188.0
[M+H-H2O]+ 337.23789 186.1
[M+HCOO]- 399.23883 203.9
[M+CH3COO]- 413.25448 207.1
[M+Na-2H]- 375.21530 184.1
[M]+ 354.24008 190.8
[M]- 354.24118 190.8
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.