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

185
Patents

250.15689 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.164166 154.9
[M+Na]+ 273.146108 163.0
[M-H]- 249.149614 158.1
[M+NH4]+ 268.190713 178.8
[M+K]+ 289.120048 160.1
[M+H-H2O]+ 233.154150 151.1
[M+HCOO]- 295.155091 171.0
[M+CH3COO]- 309.170741 192.9
[M+Na-2H]- 271.131556 160.7
[M]+ 250.15634142 153.7
[M]- 250.15743858 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

literature stripe

Patent stripe

patents stripe