CID 14160532

Schembl29349694

Structural Information

Molecular Formula
C19H24O5
SMILES
CC12CCCC3(C1C(C45C3CCC(C4)C(=C)C5O)C(=O)O)OC2=O
InChI
InChI=1S/C19H24O5/c1-9-10-4-5-11-18(8-10,14(9)20)12(15(21)22)13-17(2)6-3-7-19(11,13)24-16(17)23/h10-14,20H,1,3-8H2,2H3,(H,21,22)
InChIKey
MBNDVMTZEKAWKP-UHFFFAOYSA-N
Compound name
7-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

45
Patents

332.16238 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.16966 176.2
[M+Na]+ 355.15160 183.1
[M-H]- 331.15510 180.0
[M+NH4]+ 350.19620 202.1
[M+K]+ 371.12554 177.9
[M+H-H2O]+ 315.15964 174.4
[M+HCOO]- 377.16058 183.8
[M+CH3COO]- 391.17623 185.9
[M+Na-2H]- 353.13705 175.2
[M]+ 332.16183 173.4
[M]- 332.16293 173.4
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