CID 15886997

Inchi=1/c15h22o3/c1-11-4-3-8-14(2)9-7-12(5-6-13(16)17)10-15(11,14)18/h5-6,12,18h,1,3-4,7-10h2,2h3,(h,16,17)/b6-5+/t12-,14-,15+/m1/s

Structural Information

Molecular Formula
C15H22O3
SMILES
C[C@]12CCCC(=C)[C@]1(C[C@@H](CC2)/C=C/C(=O)O)O
InChI
InChI=1S/C15H22O3/c1-11-4-3-8-14(2)9-7-12(5-6-13(16)17)10-15(11,14)18/h5-6,12,18H,1,3-4,7-10H2,2H3,(H,16,17)/b6-5+/t12-,14-,15+/m1/s1
InChIKey
OKSWDWBXHMOVCG-ZBRHRRKMSA-N
Compound name
(E)-3-[(2R,4aR,8aS)-8a-hydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.15689 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.16417 159.5
[M+Na]+ 273.14611 164.3
[M-H]- 249.14961 160.1
[M+NH4]+ 268.19071 180.1
[M+K]+ 289.12005 160.2
[M+H-H2O]+ 233.15415 155.4
[M+HCOO]- 295.15509 171.7
[M+CH3COO]- 309.17074 189.2
[M+Na-2H]- 271.13156 161.8
[M]+ 250.15634 152.5
[M]- 250.15744 152.5
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.