CID 115072

Merulidial

Structural Information

Molecular Formula
C15H20O3
SMILES
C[C@@]12C[C@@]1(C(=C3CC(C[C@H]3[C@@H]2O)(C)C)C=O)C=O
InChI
InChI=1S/C15H20O3/c1-13(2)4-9-10(5-13)12(18)14(3)7-15(14,8-17)11(9)6-16/h6,8,10,12,18H,4-5,7H2,1-3H3/t10-,12+,14+,15+/m1/s1
InChIKey
NFLNZGQBGCPDMT-WCUVEOEZSA-N
Compound name
(1aR,5aR,6S,6aR)-6-hydroxy-4,4,6a-trimethyl-3,5,5a,6-tetrahydro-1H-cyclopropa[f]indene-1a,2-dicarbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

204
Patents

248.14125 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.14853 157.1
[M+Na]+ 271.13047 169.1
[M-H]- 247.13397 162.4
[M+NH4]+ 266.17507 178.9
[M+K]+ 287.10441 165.3
[M+H-H2O]+ 231.13851 155.1
[M+HCOO]- 293.13945 173.3
[M+CH3COO]- 307.15510 196.4
[M+Na-2H]- 269.11592 162.3
[M]+ 248.14070 162.3
[M]- 248.14180 162.3
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