CID 44600448

Tetranor-pgdm

Structural Information

Molecular Formula
C16H24O7
SMILES
C1[C@@H]([C@@H]([C@H](C1=O)CCC(=O)CCCCC(=O)O)CCC(=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/h11-12,14,19H,1-9H2,(H,20,21)(H,22,23)/t11-,12-,14+/m1/s1
InChIKey
VNJBSPJILLFAIC-BZPMIXESSA-N
Compound name
8-[(1R,2R,3S)-2-(2-carboxyethyl)-3-hydroxy-5-oxocyclopentyl]-6-oxooctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

101
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

No literature data available for this compound.

Patent stripe

patents stripe