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

0
References

7
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

patents stripe