CID 6441899

Tiaprost

Structural Information

Molecular Formula
C20H28O6S
SMILES
C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/C(COC2=CSC=C2)O)C/C=C\CCCC(=O)O)O
InChI
InChI=1S/C20H28O6S/c21-14(12-26-15-9-10-27-13-15)7-8-17-16(18(22)11-19(17)23)5-3-1-2-4-6-20(24)25/h1,3,7-10,13-14,16-19,21-23H,2,4-6,11-12H2,(H,24,25)/b3-1-,8-7+/t14?,16-,17-,18+,19-/m1/s1
InChIKey
FYBFDIIAPRHIQS-JRSBLEPXSA-N
Compound name
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-hydroxy-4-thiophen-3-yloxybut-1-enyl]cyclopentyl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

524
Patents

396.16064 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.16792 197.7
[M+Na]+ 419.14986 201.0
[M+NH4]+ 414.19446 200.7
[M+K]+ 435.12380 199.3
[M-H]- 395.15336 195.1
[M+Na-2H]- 417.13531 195.0
[M]+ 396.16009 197.0
[M]- 396.16119 197.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe