CID 5280388

Prostaglandin b1

Structural Information

Molecular Formula
C20H32O4
SMILES
CCCCC[C@@H](/C=C/C1=C(C(=O)CC1)CCCCCCC(=O)O)O
InChI
InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t17-/m0/s1
InChIKey
YBHMPNRDOVPQIN-VSOYFRJCSA-N
Compound name
7-[2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

66
References

532
Patents

336.23007 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.23735 187.8
[M+Na]+ 359.21929 190.4
[M-H]- 335.22279 186.9
[M+NH4]+ 354.26389 201.8
[M+K]+ 375.19323 185.7
[M+H-H2O]+ 319.22733 181.3
[M+HCOO]- 381.22827 204.2
[M+CH3COO]- 395.24392 208.5
[M+Na-2H]- 357.20474 182.3
[M]+ 336.22952 190.1
[M]- 336.23062 190.1
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