CID 169494229

Callicarboric acid a

Structural Information

Molecular Formula
C19H28O4
SMILES
C/C=C/C(=O)C[C@@H]1[C@@H](C=CC1=O)CCCCCCCC(=O)OC
InChI
InChI=1S/C19H28O4/c1-3-9-16(20)14-17-15(12-13-18(17)21)10-7-5-4-6-8-11-19(22)23-2/h3,9,12-13,15,17H,4-8,10-11,14H2,1-2H3/b9-3+/t15-,17-/m1/s1
InChIKey
NQBKYDBKVLTDIR-PBAYLPGOSA-N
Compound name
methyl 8-[(1R,5R)-4-oxo-5-[(E)-2-oxopent-3-enyl]cyclopent-2-en-1-yl]octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.19876 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.20604 180.8
[M+Na]+ 343.18798 185.3
[M-H]- 319.19148 183.1
[M+NH4]+ 338.23258 197.0
[M+K]+ 359.16192 181.9
[M+H-H2O]+ 303.19602 174.3
[M+HCOO]- 365.19696 201.0
[M+CH3COO]- 379.21261 209.1
[M+Na-2H]- 341.17343 177.0
[M]+ 320.19821 186.0
[M]- 320.19931 186.0
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.