CID 23757244

2-[(2s,4ar,8as)-2-hydroxy-4a-methyl-8-methylidene-3,4,5,6,7,8a-hexahydro-1h-naphthalen-2-yl]prop-2-enoic acid

Structural Information

Molecular Formula
C15H22O3
SMILES
C[C@]12CCCC(=C)[C@@H]1C[C@@](CC2)(C(=C)C(=O)O)O
InChI
InChI=1S/C15H22O3/c1-10-5-4-6-14(3)7-8-15(18,9-12(10)14)11(2)13(16)17/h12,18H,1-2,4-9H2,3H3,(H,16,17)/t12-,14+,15-/m0/s1
InChIKey
WQMBCGHXXVLQTE-CFVMTHIKSA-N
Compound name
2-[(2S,4aR,8aS)-2-hydroxy-4a-methyl-8-methylidene-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

250.15689 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.164166 159.0
[M+Na]+ 273.146108 163.4
[M-H]- 249.149614 159.5
[M+NH4]+ 268.190713 179.4
[M+K]+ 289.120048 159.8
[M+H-H2O]+ 233.154150 155.1
[M+HCOO]- 295.155091 170.1
[M+CH3COO]- 309.170741 190.8
[M+Na-2H]- 271.131556 160.1
[M]+ 250.15634142 151.5
[M]- 250.15743858 151.5
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.