CID 155923796

(1s,4s,9s,10r,12s,13s)-13-hydroxy-13-(hydroxymethyl)-5,5,9-trimethyl-tetracyclo[10.2.2.01,10.04,9]hexadec-7-en-6-one

Structural Information

Molecular Formula
C20H30O3
SMILES
C[C@@]12C=CC(=O)C([C@H]1CC[C@]34[C@H]2C[C@H](CC3)[C@@](C4)(CO)O)(C)C
InChI
InChI=1S/C20H30O3/c1-17(2)14-5-9-19-8-4-13(20(23,11-19)12-21)10-15(19)18(14,3)7-6-16(17)22/h6-7,13-15,21,23H,4-5,8-12H2,1-3H3/t13-,14+,15-,18+,19+,20+/m0/s1
InChIKey
KAQRUMFTOFWGSA-JTZLQOMOSA-N
Compound name
(1S,4S,9S,10R,12S,13S)-13-hydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadec-7-en-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.21948 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.22676 177.9
[M+Na]+ 341.20870 182.9
[M-H]- 317.21220 174.7
[M+NH4]+ 336.25330 203.7
[M+K]+ 357.18264 177.0
[M+H-H2O]+ 301.21674 169.4
[M+HCOO]- 363.21768 179.0
[M+CH3COO]- 377.23333 184.8
[M+Na-2H]- 339.19415 185.5
[M]+ 318.21893 175.7
[M]- 318.22003 175.7
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

No patent data available for this compound.