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]+ 265.143446 156.5
[M+Na]+ 287.125388 165.1
[M-H]- 263.128894 158.5
[M+NH4]+ 282.169993 177.5
[M+K]+ 303.099328 161.2
[M+H-H2O]+ 247.133430 153.0
[M+HCOO]- 309.134371 171.3
[M+CH3COO]- 323.150021 194.6
[M+Na-2H]- 285.110836 159.7
[M]+ 264.13562142 154.5
[M]- 264.13671858 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.