CID 131840522

11-d4t-neurop

Structural Information

Molecular Formula
C22H32O5
SMILES
CC/C=C\C/C=C/C/C=C\C[C@@H](/C=C/[C@@H]1[C@@H]([C@H](CC1=O)O)CCC(=O)O)O
InChI
InChI=1S/C22H32O5/c1-2-3-4-5-6-7-8-9-10-11-17(23)12-13-18-19(14-15-22(26)27)21(25)16-20(18)24/h3-4,6-7,9-10,12-13,17-19,21,23,25H,2,5,8,11,14-16H2,1H3,(H,26,27)/b4-3-,7-6+,10-9-,13-12+/t17-,18+,19-,21-/m0/s1
InChIKey
LFXPXGFITAKPQF-QHVONKGBSA-N
Compound name
3-[(1S,2R,5S)-5-hydroxy-2-[(1E,3S,5Z,8E,11Z)-3-hydroxytetradeca-1,5,8,11-tetraenyl]-3-oxocyclopentyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

376.22498 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.232256 196.3
[M+Na]+ 399.214198 198.5
[M-H]- 375.217704 193.7
[M+NH4]+ 394.258803 208.0
[M+K]+ 415.188138 191.5
[M+H-H2O]+ 359.222240 190.3
[M+HCOO]- 421.223181 209.9
[M+CH3COO]- 435.238831 211.8
[M+Na-2H]- 397.199646 188.1
[M]+ 376.22443142 195.5
[M]- 376.22552858 195.5
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.