CID 71751556

Pgdm

Structural Information

Molecular Formula
C16H24O7
SMILES
C1[C@@H]([C@@H]([C@H]([C@H]1O)C/C=C\CC(=O)O)CCC(=O)CCC(=O)O)O
InChI
InChI=1S/C16H24O7/c17-10(6-8-16(22)23)5-7-12-11(13(18)9-14(12)19)3-1-2-4-15(20)21/h1-2,11-14,18-19H,3-9H2,(H,20,21)(H,22,23)/b2-1-/t11-,12-,13+,14+/m1/s1
InChIKey
XSGSZQDCVYMZGQ-YQQXMBKZSA-N
Compound name
6-[(1R,2R,3S,5S)-2-[(Z)-4-carboxybut-2-enyl]-3,5-dihydroxycyclopentyl]-4-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

0
Patents

328.1522 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.15948 176.7
[M+Na]+ 351.14142 179.6
[M-H]- 327.14492 173.7
[M+NH4]+ 346.18602 189.3
[M+K]+ 367.11536 176.3
[M+H-H2O]+ 311.14946 171.4
[M+HCOO]- 373.15040 189.7
[M+CH3COO]- 387.16605 200.7
[M+Na-2H]- 349.12687 170.3
[M]+ 328.15165 175.9
[M]- 328.15275 175.9
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

No patent data available for this compound.