CID 15954444

Da-1

Structural Information

Molecular Formula
C20H30O3
SMILES
C[C@H](CCC=C(C)C)C1CC[C@@]2(CC=C(C1([C@@H]2O)C=O)C=O)C
InChI
InChI=1S/C20H30O3/c1-14(2)6-5-7-15(3)17-9-11-19(4)10-8-16(12-21)20(17,13-22)18(19)23/h6,8,12-13,15,17-18,23H,5,7,9-11H2,1-4H3/t15-,17?,18-,19+,20?/m1/s1
InChIKey
QYHLRSIYNSOCOZ-LDTMXKFKSA-N
Compound name
(5R,9R)-9-hydroxy-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]bicyclo[3.3.1]non-2-ene-1,2-dicarbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1220
Patents

318.21948 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.22676 177.7
[M+Na]+ 341.20870 182.7
[M-H]- 317.21220 178.1
[M+NH4]+ 336.25330 197.3
[M+K]+ 357.18264 178.7
[M+H-H2O]+ 301.21674 173.3
[M+HCOO]- 363.21768 189.9
[M+CH3COO]- 377.23333 209.4
[M+Na-2H]- 339.19415 178.2
[M]+ 318.21893 177.5
[M]- 318.22003 177.5
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