CID 6436122

Ataprost

Structural Information

Molecular Formula
C21H32O4
SMILES
C1CCC(C1)[C@@H](/C=C/[C@H]2[C@@H](C[C@H]3[C@@H]2C/C(=C/CCCC(=O)O)/C3)O)O
InChI
InChI=1S/C21H32O4/c22-19(15-6-2-3-7-15)10-9-17-18-12-14(5-1-4-8-21(24)25)11-16(18)13-20(17)23/h5,9-10,15-20,22-23H,1-4,6-8,11-13H2,(H,24,25)/b10-9+,14-5+/t16-,17+,18-,19+,20+/m0/s1
InChIKey
DKLGLHQHLFISGJ-YLBFUXKPSA-N
Compound name
(5E)-5-[(3aS,4R,5R,6aS)-4-[(E,3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

66
References

405
Patents

348.23007 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.23735 189.4
[M+Na]+ 371.21929 192.0
[M+NH4]+ 366.26389 194.5
[M+K]+ 387.19323 193.3
[M-H]- 347.22279 188.1
[M+Na-2H]- 369.20474 185.6
[M]+ 348.22952 188.5
[M]- 348.23062 188.5
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