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]+ 472.326876 218.4
[M+Na]+ 494.308818 216.7
[M-H]- 470.312324 212.1
[M+NH4]+ 489.353423 200.7
[M+K]+ 510.282758 211.9
[M+H-H2O]+ 454.316860 212.6
[M+HCOO]- 516.317801 215.8
[M+CH3COO]- 530.333451 228.7
[M+Na-2H]- 492.294266 212.2
[M]+ 471.31905142 217.9
[M]- 471.32014858 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.