CID 90657347

8beta-hydroxygermacrene a acid

Structural Information

Molecular Formula
C15H22O3
SMILES
C/C/1=C\C[C@@H]([C@@H](C/C(=C/CC1)/C)O)C(=C)C(=O)O
InChI
InChI=1S/C15H22O3/c1-10-5-4-6-11(2)9-14(16)13(8-7-10)12(3)15(17)18/h6-7,13-14,16H,3-5,8-9H2,1-2H3,(H,17,18)/b10-7+,11-6+/t13-,14-/m1/s1
InChIKey
RSVUVHWOGWOXAY-BQULMBIYSA-N
Compound name
2-[(1R,3E,7E,10R)-10-hydroxy-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

250.15689 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.164166 156.8
[M+Na]+ 273.146108 162.0
[M-H]- 249.149614 155.0
[M+NH4]+ 268.190713 170.4
[M+K]+ 289.120048 159.7
[M+H-H2O]+ 233.154150 154.7
[M+HCOO]- 295.155091 172.2
[M+CH3COO]- 309.170741 188.6
[M+Na-2H]- 271.131556 154.4
[M]+ 250.15634142 150.7
[M]- 250.15743858 150.7
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.