CID 101705080

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

Structural Information

Molecular Formula
C20H35NO7S
SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCC(=O)NCCS(=O)(=O)O)O)O
InChI
InChI=1S/C20H35NO7S/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/h10-11,15-17,19,22,24H,2-9,12-14H2,1H3,(H,21,25)(H,26,27,28)/b11-10+/t15-,16+,17+,19+/m0/s1
InChIKey
SPRDGEGWYYYJQP-CMMYYJDPSA-N
Compound name
2-[5-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentanoylamino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.2134 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.22068 203.6
[M+Na]+ 456.20262 204.2
[M-H]- 432.20612 200.9
[M+NH4]+ 451.24722 212.7
[M+K]+ 472.17656 199.5
[M+H-H2O]+ 416.21066 197.5
[M+HCOO]- 478.21160 212.0
[M+CH3COO]- 492.22725 221.7
[M+Na-2H]- 454.18807 197.2
[M]+ 433.21285 206.8
[M]- 433.21395 206.8
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.