CID 11807560

Ambreinolide

Structural Information

Molecular Formula
C17H28O2
SMILES
C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CCC(=O)O3)C)(C)C
InChI
InChI=1S/C17H28O2/c1-15(2)9-5-10-16(3)12(15)8-11-17(4)13(16)6-7-14(18)19-17/h12-13H,5-11H2,1-4H3/t12-,13+,16-,17+/m0/s1
InChIKey
OXLWUQRYCMJFSG-UWWPHRKUSA-N
Compound name
(4aR,6aS,10aS,10bR)-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

264.20892 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.21620 162.0
[M+Na]+ 287.19814 167.8
[M-H]- 263.20164 166.6
[M+NH4]+ 282.24274 185.3
[M+K]+ 303.17208 165.9
[M+H-H2O]+ 247.20618 155.9
[M+HCOO]- 309.20712 172.7
[M+CH3COO]- 323.22277 199.0
[M+Na-2H]- 285.18359 167.0
[M]+ 264.20837 157.0
[M]- 264.20947 157.0
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