CID 433554

Gradifloric acid

Structural Information

Molecular Formula
C20H30O3
SMILES
CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4O)(C)C(=O)O
InChI
InChI=1S/C20H30O3/c1-12-13-5-6-15-18(2)8-4-9-19(3,17(22)23)14(18)7-10-20(15,11-13)16(12)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)
InChIKey
GVGJRXSJJHLPGZ-UHFFFAOYSA-N
Compound name
15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

44
Patents

318.21948 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.22676 179.5
[M+Na]+ 341.20870 184.2
[M-H]- 317.21220 180.3
[M+NH4]+ 336.25330 203.2
[M+K]+ 357.18264 178.2
[M+H-H2O]+ 301.21674 174.6
[M+HCOO]- 363.21768 185.1
[M+CH3COO]- 377.23333 187.5
[M+Na-2H]- 339.19415 179.4
[M]+ 318.21893 171.8
[M]- 318.22003 171.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe