CID 101207684

17-f4c-neurop

Structural Information

Molecular Formula
C22H34O5
SMILES
CC/C=C\C[C@@H](/C=C/[C@@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\C/C=C\CCC(=O)O)O)O)O
InChI
InChI=1S/C22H34O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+/t17-,18+,19-,20-,21+/m0/s1
InChIKey
DSZPTRJZWQQVFK-LQXNTLGBSA-N
Compound name
(4Z,7Z)-9-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]nona-4,7-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.24063 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.24791 198.3
[M+Na]+ 401.22985 199.7
[M-H]- 377.23335 194.3
[M+NH4]+ 396.27445 209.3
[M+K]+ 417.20379 192.6
[M+H-H2O]+ 361.23789 192.4
[M+HCOO]- 423.23883 210.1
[M+CH3COO]- 437.25448 210.3
[M+Na-2H]- 399.21530 189.6
[M]+ 378.24008 196.4
[M]- 378.24118 196.4
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.