CID 171116131

16-f2t-phytop-sda

Structural Information

Molecular Formula
C18H30O5
SMILES
CC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@H]1C/C=C\CCCCC(=O)O)O)O)O
InChI
InChI=1S/C18H30O5/c1-2-13(19)10-11-15-14(16(20)12-17(15)21)8-6-4-3-5-7-9-18(22)23/h4,6,10-11,13-17,19-21H,2-3,5,7-9,12H2,1H3,(H,22,23)/b6-4-,11-10+/t13-,14-,15+,16-,17+/m0/s1
InChIKey
WPYNPAZYDBOAMW-IRUIDWBOSA-N
Compound name
(Z)-8-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]cyclopentyl]oct-6-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.20932 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.21660 183.1
[M+Na]+ 349.19854 185.6
[M-H]- 325.20204 179.7
[M+NH4]+ 344.24314 196.3
[M+K]+ 365.17248 180.6
[M+H-H2O]+ 309.20658 177.7
[M+HCOO]- 371.20752 195.9
[M+CH3COO]- 385.22317 201.2
[M+Na-2H]- 347.18399 176.4
[M]+ 326.20877 181.3
[M]- 326.20987 181.3
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.