CID 131840776

4-epi-4-j4-neurop

Structural Information

Molecular Formula
C22H30O4
SMILES
CC/C=C\C/C=C\C/C=C\C[C@H]1[C@H](C=CC1=O)/C=C/[C@@H](CCC(=O)O)O
InChI
InChI=1S/C22H30O4/c1-2-3-4-5-6-7-8-9-10-11-20-18(13-16-21(20)24)12-14-19(23)15-17-22(25)26/h3-4,6-7,9-10,12-14,16,18-20,23H,2,5,8,11,15,17H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,14-12+/t18-,19-,20-/m0/s1
InChIKey
HRCBICHEJIPZRT-SHMXMEFRSA-N
Compound name
(E,4R)-4-hydroxy-6-[(1S,5S)-4-oxo-5-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopent-2-en-1-yl]hex-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.21442 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.22170 193.0
[M+Na]+ 381.20364 195.9
[M-H]- 357.20714 192.0
[M+NH4]+ 376.24824 206.1
[M+K]+ 397.17758 188.9
[M+H-H2O]+ 341.21168 186.5
[M+HCOO]- 403.21262 209.4
[M+CH3COO]- 417.22827 210.2
[M+Na-2H]- 379.18909 186.6
[M]+ 358.21387 193.8
[M]- 358.21497 193.8
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.