CID 101705082

2-[3-[(1r,2r,3r)-3-hydroxy-2-[(e,3s)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]propanoylamino]ethanesulfonic acid

Structural Information

Molecular Formula
C18H31NO7S
SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCC(=O)NCCS(=O)(=O)O)O)O
InChI
InChI=1S/C18H31NO7S/c1-2-3-4-5-13(20)6-7-14-15(17(22)12-16(14)21)8-9-18(23)19-10-11-27(24,25)26/h6-7,13-16,20-21H,2-5,8-12H2,1H3,(H,19,23)(H,24,25,26)/b7-6+/t13-,14+,15+,16+/m0/s1
InChIKey
OPVIGBXAMWSXCD-BRDXMMLSSA-N
Compound name
2-[3-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]propanoylamino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.18213 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.18941 195.3
[M+Na]+ 428.17135 196.9
[M-H]- 404.17485 193.0
[M+NH4]+ 423.21595 205.6
[M+K]+ 444.14529 192.5
[M+H-H2O]+ 388.17939 189.6
[M+HCOO]- 450.18033 204.4
[M+CH3COO]- 464.19598 215.9
[M+Na-2H]- 426.15680 189.8
[M]+ 405.18158 197.8
[M]- 405.18268 197.8
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.