CID 9978336

Enprostil

Structural Information

Molecular Formula
C23H28O6
SMILES
COC(=O)CCC=C=CC[C@H]1[C@@H]([C@H](CC1=O)O)/C=C/[C@@H](COC2=CC=CC=C2)O
InChI
InChI=1S/C23H28O6/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h3-7,9-10,13-14,17,19-20,22,24,26H,8,11-12,15-16H2,1H3/b14-13+/t2?,17-,19-,20-,22-/m0/s1
InChIKey
PTOJVMZPWPAXER-FPXSIRDUSA-N
Compound name
methyl 7-[(1S,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hepta-4,5-dienoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

165
References

2662
Patents

400.1886 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.19588 198.2
[M+Na]+ 423.17782 201.0
[M-H]- 399.18132 200.8
[M+NH4]+ 418.22242 209.2
[M+K]+ 439.15176 195.7
[M+H-H2O]+ 383.18586 190.8
[M+HCOO]- 445.18680 214.5
[M+CH3COO]- 459.20245 215.9
[M+Na-2H]- 421.16327 192.4
[M]+ 400.18805 199.3
[M]- 400.18915 199.3
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.