CID 37839

Isovelleral

Structural Information

Molecular Formula
C15H20O2
SMILES
C[C@]12C[C@]1(C(=C[C@H]3[C@@H]2CC(C3)(C)C)C=O)C=O
InChI
InChI=1S/C15H20O2/c1-13(2)5-10-4-11(7-16)15(9-17)8-14(15,3)12(10)6-13/h4,7,9-10,12H,5-6,8H2,1-3H3/t10-,12+,14-,15-/m1/s1
InChIKey
PJAAESPGJOSQGZ-DZGBDDFRSA-N
Compound name
(1aS,3aS,6aS,6bR)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a,2-dicarbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

1434
Patents

232.14633 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.15361 155.4
[M+Na]+ 255.13555 167.1
[M-H]- 231.13905 161.8
[M+NH4]+ 250.18015 178.3
[M+K]+ 271.10949 163.8
[M+H-H2O]+ 215.14359 152.5
[M+HCOO]- 277.14453 173.0
[M+CH3COO]- 291.16018 195.7
[M+Na-2H]- 253.12100 161.1
[M]+ 232.14578 160.3
[M]- 232.14688 160.3
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