CID 135017

Pterosin a

Structural Information

Molecular Formula
C15H20O3
SMILES
CC1=CC2=C(C(=C1CCO)C)C(=O)[C@](C2)(C)CO
InChI
InChI=1S/C15H20O3/c1-9-6-11-7-15(3,8-17)14(18)13(11)10(2)12(9)4-5-16/h6,16-17H,4-5,7-8H2,1-3H3/t15-/m0/s1
InChIKey
BDZJLPDYMKPKGC-HNNXBMFYSA-N
Compound name
(2S)-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-3H-inden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

61
Patents

248.14125 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.14853 155.5
[M+Na]+ 271.13047 165.5
[M-H]- 247.13397 158.2
[M+NH4]+ 266.17507 177.5
[M+K]+ 287.10441 161.1
[M+H-H2O]+ 231.13851 151.8
[M+HCOO]- 293.13945 174.9
[M+CH3COO]- 307.15510 192.8
[M+Na-2H]- 269.11592 157.5
[M]+ 248.14070 157.9
[M]- 248.14180 157.9
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