CID 3062370

8,9-didehydro-7-hydroxydolichodial

Structural Information

Molecular Formula
C10H12O3
SMILES
CC1=C([C@H](C[C@@H]1O)C(=C)C=O)C=O
InChI
InChI=1S/C10H12O3/c1-6(4-11)8-3-10(13)7(2)9(8)5-12/h4-5,8,10,13H,1,3H2,2H3/t8-,10+/m1/s1
InChIKey
HPPDWCXQOXACSB-SCZZXKLOSA-N
Compound name
(3S,5R)-3-hydroxy-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentene-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

180.07864 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.08592 136.7
[M+Na]+ 203.06786 145.5
[M-H]- 179.07136 139.5
[M+NH4]+ 198.11246 158.3
[M+K]+ 219.04180 143.0
[M+H-H2O]+ 163.07590 132.4
[M+HCOO]- 225.07684 158.9
[M+CH3COO]- 239.09249 179.9
[M+Na-2H]- 201.05331 137.7
[M]+ 180.07809 137.1
[M]- 180.07919 137.1
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