CID 35028392

1163135-96-3

Structural Information

Molecular Formula
C25H35NO4
SMILES
CCNC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/C(=O)CCC2=CC=CC=C2)O)O
InChI
InChI=1S/C25H35NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,21-24,28-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/b8-3-,17-16+/t21-,22-,23+,24-/m1/s1
InChIKey
OZCBJWOYRKMMPF-QWPROEHNSA-N
Compound name
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxo-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

413.25662 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.26390 206.5
[M+Na]+ 436.24584 207.4
[M-H]- 412.24934 208.5
[M+NH4]+ 431.29044 216.8
[M+K]+ 452.21978 201.0
[M+H-H2O]+ 396.25388 198.5
[M+HCOO]- 458.25482 222.5
[M+CH3COO]- 472.27047 224.1
[M+Na-2H]- 434.23129 199.8
[M]+ 413.25607 205.4
[M]- 413.25717 205.4
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.