CID 468899

Schembl19817115

Structural Information

Molecular Formula
C20H30O3
SMILES
C[C@@]1(C[C@@]23CC[C@H]4[C@]5([C@@H]2CC[C@@H]1C3)CCCC4(COC5=O)C)O
InChI
InChI=1S/C20H30O3/c1-17-7-3-8-20(16(21)23-12-17)14(17)6-9-19-10-13(4-5-15(19)20)18(2,22)11-19/h13-15,22H,3-12H2,1-2H3/t13-,14-,15-,17?,18+,19+,20+/m1/s1
InChIKey
WAZWEQYFSTXTHA-KDUBGUPVSA-N
Compound name
(1R,2R,5R,6S,8S,11R)-6-hydroxy-6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-15-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

37
Patents

318.21948 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.22676 176.1
[M+Na]+ 341.20870 181.0
[M-H]- 317.21220 179.6
[M+NH4]+ 336.25330 201.1
[M+K]+ 357.18264 176.3
[M+H-H2O]+ 301.21674 168.0
[M+HCOO]- 363.21768 180.6
[M+CH3COO]- 377.23333 184.4
[M+Na-2H]- 339.19415 179.4
[M]+ 318.21893 169.1
[M]- 318.22003 169.1
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