CID 171118828

1-tauro-pge2

Structural Information

Molecular Formula
C22H37NO7S
SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)NCCS(=O)(=O)O)O)O
InChI
InChI=1S/C22H37NO7S/c1-2-3-6-9-17(24)12-13-19-18(20(25)16-21(19)26)10-7-4-5-8-11-22(27)23-14-15-31(28,29)30/h4,7,12-13,17-19,21,24,26H,2-3,5-6,8-11,14-16H2,1H3,(H,23,27)(H,28,29,30)/b7-4-,13-12+/t17-,18+,19+,21+/m0/s1
InChIKey
YQSAYBQIGAZTMF-IGDGGSTLSA-N
Compound name
2-[[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.22906 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.23634 211.1
[M+Na]+ 482.21828 211.2
[M-H]- 458.22178 208.1
[M+NH4]+ 477.26288 219.2
[M+K]+ 498.19222 205.5
[M+H-H2O]+ 442.22632 204.8
[M+HCOO]- 504.22726 219.1
[M+CH3COO]- 518.24291 226.2
[M+Na-2H]- 480.20373 203.9
[M]+ 459.22851 214.3
[M]- 459.22961 214.3
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.