CID 129908005

(1s,4r,9s,10r,13r,16s)-16-hydroxy-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one

Structural Information

Molecular Formula
C19H28O2
SMILES
CC1(CCC[C@H]2[C@H]1CC(=O)[C@@]34[C@@H]2CC[C@@H]([C@@H]3O)C(=C)C4)C
InChI
InChI=1S/C19H28O2/c1-11-10-19-14(7-6-12(11)17(19)21)13-5-4-8-18(2,3)15(13)9-16(19)20/h12-15,17,21H,1,4-10H2,2-3H3/t12-,13-,14-,15-,17+,19-/m1/s1
InChIKey
ILQQESRIUADUDY-JONOTHNBSA-N
Compound name
(1S,4R,9S,10R,13R,16S)-16-hydroxy-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.20892 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.21620 171.1
[M+Na]+ 311.19814 176.7
[M-H]- 287.20164 173.5
[M+NH4]+ 306.24274 195.2
[M+K]+ 327.17208 170.4
[M+H-H2O]+ 271.20618 165.6
[M+HCOO]- 333.20712 179.4
[M+CH3COO]- 347.22277 180.3
[M+Na-2H]- 309.18359 170.9
[M]+ 288.20837 163.7
[M]- 288.20947 163.7
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.