CID 38356049

1-deoxy-11-oxopentalenic acid

Structural Information

Molecular Formula
C15H20O3
SMILES
C[C@@H]1C(=O)C[C@@H]2[C@]13CC(C[C@H]3C=C2C(=O)O)(C)C
InChI
InChI=1S/C15H20O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/t8-,9-,11+,15-/m1/s1
InChIKey
QNHNMKVZFMGGJB-LIEMUPCESA-N
Compound name
(1R,2S,5R,8S)-2,10,10-trimethyl-3-oxotricyclo[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

248.14125 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.14853 158.2
[M+Na]+ 271.13047 167.2
[M-H]- 247.13397 163.7
[M+NH4]+ 266.17507 186.0
[M+K]+ 287.10441 163.4
[M+H-H2O]+ 231.13851 156.4
[M+HCOO]- 293.13945 176.9
[M+CH3COO]- 307.15510 193.0
[M+Na-2H]- 269.11592 157.2
[M]+ 248.14070 158.4
[M]- 248.14180 158.4
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.