CID 171042397

Prostinfenem

Structural Information

Molecular Formula
C25H45NO7
SMILES
CCCCC[C@@](C)(/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C/CCCC(=O)OCC(CO)(CO)N)O)O)O
InChI
InChI=1S/C25H45NO7/c1-3-4-9-13-24(2,32)14-12-20-19(21(29)15-22(20)30)10-7-5-6-8-11-23(31)33-18-25(26,16-27)17-28/h5,7,12,14,19-22,27-30,32H,3-4,6,8-11,13,15-18,26H2,1-2H3/b7-5+,14-12+/t19-,20-,21+,22-,24+/m1/s1
InChIKey
HIDFXOLPPYLZTJ-QVRNUHLDSA-N
Compound name
[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hept-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

471.3196 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.32688 218.4
[M+Na]+ 494.30882 216.7
[M-H]- 470.31232 212.1
[M+NH4]+ 489.35342 200.7
[M+K]+ 510.28276 211.9
[M+H-H2O]+ 454.31686 212.6
[M+HCOO]- 516.31780 215.8
[M+CH3COO]- 530.33345 228.7
[M+Na-2H]- 492.29427 212.2
[M]+ 471.31905 217.9
[M]- 471.32015 217.9
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.