CID 11587024

6.alpha.,9.alpha.-dihydroxy-4(13),7-coloratadien-11,12-dial

Structural Information

Molecular Formula
C15H20O4
SMILES
C[C@H]1CC[C@]2([C@H](C1=C)[C@H](C=C([C@@]2(C=O)O)C=O)O)C
InChI
InChI=1S/C15H20O4/c1-9-4-5-14(3)13(10(9)2)12(18)6-11(7-16)15(14,19)8-17/h6-9,12-13,18-19H,2,4-5H2,1,3H3/t9-,12-,13+,14-,15+/m0/s1
InChIKey
LFSPEOPTWSAZEP-FRDLFTECSA-N
Compound name
(1S,4S,4aS,6S,8aS)-1,4-dihydroxy-6,8a-dimethyl-5-methylidene-4a,6,7,8-tetrahydro-4H-naphthalene-1,2-dicarbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

264.13617 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.14345 156.5
[M+Na]+ 287.12539 165.1
[M-H]- 263.12889 158.5
[M+NH4]+ 282.16999 177.5
[M+K]+ 303.09933 161.2
[M+H-H2O]+ 247.13343 153.0
[M+HCOO]- 309.13437 171.3
[M+CH3COO]- 323.15002 194.6
[M+Na-2H]- 285.11084 159.7
[M]+ 264.13562 154.5
[M]- 264.13672 154.5
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

No patent data available for this compound.