CID 72502

Warburganal

Structural Information

Molecular Formula
C15H22O3
SMILES
C[C@]12CCCC([C@@H]1CC=C([C@@]2(C=O)O)C=O)(C)C
InChI
InChI=1S/C15H22O3/c1-13(2)7-4-8-14(3)12(13)6-5-11(9-16)15(14,18)10-17/h5,9-10,12,18H,4,6-8H2,1-3H3/t12-,14-,15+/m0/s1
InChIKey
QGMWDUUHVVLHNP-AEGPPILISA-N
Compound name
(1S,4aS,8aS)-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1,2-dicarbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

266
Patents

250.15689 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.16417 154.9
[M+Na]+ 273.14611 163.0
[M-H]- 249.14961 158.1
[M+NH4]+ 268.19071 178.8
[M+K]+ 289.12005 160.1
[M+H-H2O]+ 233.15415 151.1
[M+HCOO]- 295.15509 171.0
[M+CH3COO]- 309.17074 192.9
[M+Na-2H]- 271.13156 160.7
[M]+ 250.15634 153.7
[M]- 250.15744 153.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.