CID 131840474

4-d4t-neurop

Structural Information

Molecular Formula
C22H32O5
SMILES
CC/C=C\C/C=C\C/C=C\C[C@@H]1[C@@H]([C@H](CC1=O)O)/C=C/[C@H](CCC(=O)O)O
InChI
InChI=1S/C22H32O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h3-4,6-7,9-10,12,14,17-19,21,23,25H,2,5,8,11,13,15-16H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,14-12+/t17-,18-,19+,21+/m1/s1
InChIKey
IDXBOXWUWDDSSX-JNQRMAMISA-N
Compound name
(E,4S)-4-hydroxy-6-[(1S,2R,5S)-5-hydroxy-3-oxo-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl]hex-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.22498 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.23226 197.6
[M+Na]+ 399.21420 201.6
[M+NH4]+ 394.25880 199.2
[M+K]+ 415.18814 198.4
[M-H]- 375.21770 193.1
[M+Na-2H]- 397.19965 193.1
[M]+ 376.22443 195.9
[M]- 376.22553 195.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.