CID 58560006

Tetranor-pgam

Structural Information

Molecular Formula
C16H22O6
SMILES
C1=CC(=O)[C@@H]([C@H]1CCC(=O)CCCCC(=O)O)CCC(=O)O
InChI
InChI=1S/C16H22O6/c17-12(3-1-2-4-15(19)20)7-5-11-6-9-14(18)13(11)8-10-16(21)22/h6,9,11,13H,1-5,7-8,10H2,(H,19,20)(H,21,22)/t11-,13+/m0/s1
InChIKey
HYPIFMOQVFWSBF-WCQYABFASA-N
Compound name
8-[(1S,5R)-5-(2-carboxyethyl)-4-oxocyclopent-2-en-1-yl]-6-oxooctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

310.14163 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.14891 172.8
[M+Na]+ 333.13085 176.8
[M-H]- 309.13435 172.6
[M+NH4]+ 328.17545 187.4
[M+K]+ 349.10479 174.2
[M+H-H2O]+ 293.13889 166.9
[M+HCOO]- 355.13983 190.2
[M+CH3COO]- 369.15548 201.7
[M+Na-2H]- 331.11630 168.6
[M]+ 310.14108 175.4
[M]- 310.14218 175.4
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