CID 9869652

81443-73-4

Structural Information

Molecular Formula
C29H35NO5
SMILES
C1COCCN1[C@H]2[C@@H]([C@@H](CC2=O)OCC3=CC=C(C=C3)C4=CC=CC=C4)CC/C=C\CCC(=O)O
InChI
InChI=1S/C29H35NO5/c31-26-20-27(35-21-22-12-14-24(15-13-22)23-8-4-3-5-9-23)25(10-6-1-2-7-11-28(32)33)29(26)30-16-18-34-19-17-30/h1-5,8-9,12-15,25,27,29H,6-7,10-11,16-21H2,(H,32,33)/b2-1-/t25-,27-,29+/m1/s1
InChIKey
IOFUFYLETVNNRF-FKQKSGFWSA-N
Compound name
(Z)-7-[(1S,2S,5R)-2-morpholin-4-yl-3-oxo-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

94
References

17
Patents

477.25153 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.25881 219.1
[M+Na]+ 500.24075 219.4
[M-H]- 476.24425 227.5
[M+NH4]+ 495.28535 223.7
[M+K]+ 516.21469 214.4
[M+H-H2O]+ 460.24879 207.8
[M+HCOO]- 522.24973 231.0
[M+CH3COO]- 536.26538 233.8
[M+Na-2H]- 498.22620 212.7
[M]+ 477.25098 216.5
[M]- 477.25208 216.5
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.