CID 38356049

1-deoxy-11-oxopentalenate

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
2
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]+ 249.148526 158.2
[M+Na]+ 271.130468 167.2
[M-H]- 247.133974 163.7
[M+NH4]+ 266.175073 186.0
[M+K]+ 287.104408 163.4
[M+H-H2O]+ 231.138510 156.4
[M+HCOO]- 293.139451 176.9
[M+CH3COO]- 307.155101 193.0
[M+Na-2H]- 269.115916 157.2
[M]+ 248.14070142 158.4
[M]- 248.14179858 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.