CID 3246853

Tetranor-pgfm

Structural Information

Molecular Formula
C16H26O7
SMILES
C1[C@H]([C@@H]([C@H]([C@H]1O)CCC(=O)O)CCC(=O)CCCCC(=O)O)O
InChI
InChI=1S/C16H26O7/c17-10(3-1-2-4-15(20)21)5-6-11-12(7-8-16(22)23)14(19)9-13(11)18/h11-14,18-19H,1-9H2,(H,20,21)(H,22,23)/t11-,12-,13-,14+/m1/s1
InChIKey
IGRHJCFWWOQYQE-SYQHCUMBSA-N
Compound name
8-[(1R,2R,3S,5R)-2-(2-carboxyethyl)-3,5-dihydroxycyclopentyl]-6-oxooctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

330.16785 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.17513 177.8
[M+Na]+ 353.15707 180.3
[M-H]- 329.16057 174.7
[M+NH4]+ 348.20167 190.3
[M+K]+ 369.13101 177.7
[M+H-H2O]+ 313.16511 172.4
[M+HCOO]- 375.16605 190.6
[M+CH3COO]- 389.18170 202.0
[M+Na-2H]- 351.14252 171.4
[M]+ 330.16730 177.7
[M]- 330.16840 177.7
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