CID 171117719

Callicarboric acid b

Structural Information

Molecular Formula
C17H26O5
SMILES
COC(=O)CCCCCCC[C@H]1C=CC(=O)[C@@H]1CC(=O)OC
InChI
InChI=1S/C17H26O5/c1-21-16(19)9-7-5-3-4-6-8-13-10-11-15(18)14(13)12-17(20)22-2/h10-11,13-14H,3-9,12H2,1-2H3/t13-,14+/m0/s1
InChIKey
ISUPWPSZKSODJO-UONOGXRCSA-N
Compound name
methyl 8-[(1S,5R)-5-(2-methoxy-2-oxoethyl)-4-oxocyclopent-2-en-1-yl]octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.178 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.18528 175.7
[M+Na]+ 333.16722 180.6
[M-H]- 309.17072 178.3
[M+NH4]+ 328.21182 192.3
[M+K]+ 349.14116 178.9
[M+H-H2O]+ 293.17526 169.3
[M+HCOO]- 355.17620 196.5
[M+CH3COO]- 369.19185 206.0
[M+Na-2H]- 331.15267 173.0
[M]+ 310.17745 182.3
[M]- 310.17855 182.3
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

No patent data available for this compound.