CID 101705081

2-[[(z)-5-[(1r,2r,3r)-3-hydroxy-2-[(e,3s)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pent-3-enoyl]amino]ethanesulfonic acid

Structural Information

Molecular Formula
C20H33NO7S
SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CC(=O)NCCS(=O)(=O)O)O)O
InChI
InChI=1S/C20H33NO7S/c1-2-3-4-7-15(22)10-11-17-16(18(23)14-19(17)24)8-5-6-9-20(25)21-12-13-29(26,27)28/h5-6,10-11,15-17,19,22,24H,2-4,7-9,12-14H2,1H3,(H,21,25)(H,26,27,28)/b6-5-,11-10+/t15-,16+,17+,19+/m0/s1
InChIKey
LDYNTZRUZUEPPO-ZITVMCCMSA-N
Compound name
2-[[(Z)-5-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pent-3-enoyl]amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.19778 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.20506 203.0
[M+Na]+ 454.18700 204.0
[M-H]- 430.19050 200.3
[M+NH4]+ 449.23160 212.2
[M+K]+ 470.16094 198.6
[M+H-H2O]+ 414.19504 197.0
[M+HCOO]- 476.19598 211.6
[M+CH3COO]- 490.21163 220.4
[M+Na-2H]- 452.17245 196.6
[M]+ 431.19723 205.4
[M]- 431.19833 205.4
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.