CID 70679016

1-deoxy-11beta-hydroxypentalenate

Structural Information

Molecular Formula
C15H22O3
SMILES
C[C@@H]1[C@@H](C[C@@H]2[C@]13CC(C[C@H]3C=C2C(=O)O)(C)C)O
InChI
InChI=1S/C15H22O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11-12,16H,5-7H2,1-3H3,(H,17,18)/t8-,9-,11+,12-,15-/m1/s1
InChIKey
IZHNAGBQRXWHMT-QLLAZOAUSA-N
Compound name
(1R,2S,3R,5R,8S)-3-hydroxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

250.15689 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.16417 156.8
[M+Na]+ 273.14611 163.3
[M+NH4]+ 268.19071 167.4
[M+K]+ 289.12005 161.1
[M-H]- 249.14961 156.5
[M+Na-2H]- 271.13156 158.7
[M]+ 250.15634 157.6
[M]- 250.15744 157.6
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.