CID 5460107

15-dehydro-prostaglandin i2

Structural Information

Molecular Formula
C20H30O5
SMILES
CCCCCC(=O)/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/O2)O
InChI
InChI=1S/C20H30O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,16-19,22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t16-,17-,18-,19+/m1/s1
InChIKey
YCLHGWBUIYKBPM-ABXKVQRYSA-N
Compound name
(5Z)-5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

350.20932 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.21660 188.3
[M+Na]+ 373.19854 192.5
[M+NH4]+ 368.24314 192.1
[M+K]+ 389.17248 192.1
[M-H]- 349.20204 186.4
[M+Na-2H]- 371.18399 183.5
[M]+ 350.20877 187.6
[M]- 350.20987 187.6
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

No patent data available for this compound.