CID 171392398

Chebi:231330

Structural Information

Molecular Formula
C26H40O10
SMILES
CCCCC[C@@H](/C=C/C1=C(C(=O)CC1)CCCCCCC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C26H40O10/c1-2-3-6-9-17(35-26-23(32)21(30)22(31)24(36-26)25(33)34)14-12-16-13-15-19(27)18(16)10-7-4-5-8-11-20(28)29/h12,14,17,21-24,26,30-32H,2-11,13,15H2,1H3,(H,28,29)(H,33,34)/b14-12+/t17-,21-,22-,23+,24-,26+/m0/s1
InChIKey
CNTHWSPZLFMYDF-XREXOBLESA-N
Compound name
(2S,3S,4S,5R,6R)-6-[(E,3S)-1-[2-(6-carboxyhexyl)-3-oxocyclopenten-1-yl]oct-1-en-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.26215 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.26943 221.5
[M+Na]+ 535.25137 220.4
[M-H]- 511.25487 220.0
[M+NH4]+ 530.29597 224.4
[M+K]+ 551.22531 218.2
[M+H-H2O]+ 495.25941 214.7
[M+HCOO]- 557.26035 227.6
[M+CH3COO]- 571.27600 236.9
[M+Na-2H]- 533.23682 210.6
[M]+ 512.26160 223.5
[M]- 512.26270 223.5
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.