CID 10988713

Pentalenic acid

Structural Information

Molecular Formula
C15H22O3
SMILES
C[C@@H]1CC[C@@H]2[C@]13CC([C@@H]([C@H]3C=C2C(=O)O)O)(C)C
InChI
InChI=1S/C15H22O3/c1-8-4-5-10-9(13(17)18)6-11-12(16)14(2,3)7-15(8,10)11/h6,8,10-12,16H,4-5,7H2,1-3H3,(H,17,18)/t8-,10+,11-,12-,15+/m1/s1
InChIKey
WBLTVUMJMJIOGQ-YCGCYHNXSA-N
Compound name
(1S,2R,5R,8S,9R)-9-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

0
References

8
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

literature stripe

Patent stripe

patents stripe