CID 44346652

Refchem:920612

Structural Information

Molecular Formula
C17H25NO3
SMILES
C[C@H](/C=C/C=C(\C)/C1CNC(C1C(=C)O)C(=C)O)C(=C)O
InChI
InChI=1S/C17H25NO3/c1-10(12(3)19)7-6-8-11(2)15-9-18-17(14(5)21)16(15)13(4)20/h6-8,10,15-21H,3-5,9H2,1-2H3/b7-6+,11-8+/t10-,15?,16?,17?/m1/s1
InChIKey
LQWRAFCAHSCBDJ-RNPFBCAXSA-N
Compound name
(3R,4E,6E)-7-[4,5-bis(1-hydroxyethenyl)pyrrolidin-3-yl]-3-methylocta-1,4,6-trien-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

798
References

0
Patents

291.18344 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.19072 175.4
[M+Na]+ 314.17266 177.6
[M-H]- 290.17616 171.0
[M+NH4]+ 309.21726 188.2
[M+K]+ 330.14660 172.0
[M+H-H2O]+ 274.18070 170.0
[M+HCOO]- 336.18164 184.3
[M+CH3COO]- 350.19729 196.6
[M+Na-2H]- 312.15811 165.9
[M]+ 291.18289 167.2
[M]- 291.18399 167.2
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.