CID 161468

Tetranor-pgem

Structural Information

Molecular Formula
C16H24O7
SMILES
C1[C@H]([C@@H]([C@H](C1=O)CCC(=O)O)CCC(=O)CCCCC(=O)O)O
InChI
InChI=1S/C16H24O7/c17-10(3-1-2-4-15(20)21)5-6-11-12(7-8-16(22)23)14(19)9-13(11)18/h11-13,18H,1-9H2,(H,20,21)(H,22,23)/t11-,12-,13-/m1/s1
InChIKey
ZJAZCYLYLVCSNH-JHJVBQTASA-N
Compound name
8-[(1R,2R,5R)-2-(2-carboxyethyl)-5-hydroxy-3-oxocyclopentyl]-6-oxooctanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

19
References

147
Patents

328.1522 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.15948 175.7
[M+Na]+ 351.14142 179.0
[M-H]- 327.14492 174.1
[M+NH4]+ 346.18602 189.0
[M+K]+ 367.11536 176.5
[M+H-H2O]+ 311.14946 170.3
[M+HCOO]- 373.15040 190.3
[M+CH3COO]- 387.16605 203.5
[M+Na-2H]- 349.12687 169.9
[M]+ 328.15165 176.9
[M]- 328.15275 176.9
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