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

1
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

patents stripe