CID 70679016

1-deoxy-11beta-hydroxypentalenic acid

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
3
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]+ 251.164166 160.1
[M+Na]+ 273.146108 168.5
[M-H]- 249.149614 164.3
[M+NH4]+ 268.190713 187.3
[M+K]+ 289.120048 164.4
[M+H-H2O]+ 233.154150 158.5
[M+HCOO]- 295.155091 177.1
[M+CH3COO]- 309.170741 191.4
[M+Na-2H]- 271.131556 158.8
[M]+ 250.15634142 159.3
[M]- 250.15743858 159.3
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.