CID 392453

Ent-11s-hydroxy-15-oxokaur-16-en-19-oic acid methyl ester

Structural Information

Molecular Formula
C21H30O4
SMILES
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2[C@H](C[C@H](C3)C(=C)C4=O)O)(C)C(=O)OC
InChI
InChI=1S/C21H30O4/c1-12-13-10-14(22)16-19(2)7-5-8-20(3,18(24)25-4)15(19)6-9-21(16,11-13)17(12)23/h13-16,22H,1,5-11H2,2-4H3/t13-,14+,15+,16+,19-,20-,21-/m1/s1
InChIKey
FUHHXQHMWOVSNL-IENALNPRSA-N
Compound name
methyl (1R,4S,5R,9R,10S,11S,13S)-11-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.21442 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.22170 183.1
[M+Na]+ 369.20364 188.7
[M-H]- 345.20714 185.3
[M+NH4]+ 364.24824 206.5
[M+K]+ 385.17758 183.5
[M+H-H2O]+ 329.21168 178.1
[M+HCOO]- 391.21262 190.1
[M+CH3COO]- 405.22827 213.2
[M+Na-2H]- 367.18909 182.9
[M]+ 346.21387 178.6
[M]- 346.21497 178.6
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.