CID 90657347

8beta-hydroxygermacra-1(10),4,11(13)-trien-12-oate

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]+ 251.16417 156.8
[M+Na]+ 273.14611 162.0
[M-H]- 249.14961 155.0
[M+NH4]+ 268.19071 170.4
[M+K]+ 289.12005 159.7
[M+H-H2O]+ 233.15415 154.7
[M+HCOO]- 295.15509 172.2
[M+CH3COO]- 309.17074 188.6
[M+Na-2H]- 271.13156 154.4
[M]+ 250.15634 150.7
[M]- 250.15744 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.