CID 5279294

Oxyphyllenodiol b

Structural Information

Molecular Formula
C14H22O3
SMILES
CC(C)[C@H]1CCC(=O)C2=C1[C@@H]([C@](CC2)(C)O)O
InChI
InChI=1S/C14H22O3/c1-8(2)9-4-5-11(15)10-6-7-14(3,17)13(16)12(9)10/h8-9,13,16-17H,4-7H2,1-3H3/t9-,13+,14-/m1/s1
InChIKey
SZSSWPDHIZIMCT-BIGNPOOSSA-N
Compound name
(4R,5S,6R)-5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

238.15689 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.16417 154.6
[M+Na]+ 261.14611 160.9
[M-H]- 237.14961 156.1
[M+NH4]+ 256.19071 174.5
[M+K]+ 277.12005 158.0
[M+H-H2O]+ 221.15415 150.3
[M+HCOO]- 283.15509 168.2
[M+CH3COO]- 297.17074 190.8
[M+Na-2H]- 259.13156 155.9
[M]+ 238.15634 150.6
[M]- 238.15744 150.6
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