CID 90658652

9'-hydroxy-aurachin d

Structural Information

Molecular Formula
C25H33NO2
SMILES
CC1=C(C(=O)C2=CC=CC=C2N1)C/C=C(\C)/CC/C=C(\C)/CC(C=C(C)C)O
InChI
InChI=1S/C25H33NO2/c1-17(2)15-21(27)16-19(4)10-8-9-18(3)13-14-22-20(5)26-24-12-7-6-11-23(24)25(22)28/h6-7,10-13,15,21,27H,8-9,14,16H2,1-5H3,(H,26,28)/b18-13+,19-10+
InChIKey
ODRSQPIWTIGZOH-VAKGXLRMSA-N
Compound name
3-[(2E,6E)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-2-methyl-1H-quinolin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

379.25113 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.25841 197.8
[M+Na]+ 402.24035 201.7
[M-H]- 378.24385 196.9
[M+NH4]+ 397.28495 208.2
[M+K]+ 418.21429 194.3
[M+H-H2O]+ 362.24839 190.1
[M+HCOO]- 424.24933 209.6
[M+CH3COO]- 438.26498 220.4
[M+Na-2H]- 400.22580 193.0
[M]+ 379.25058 197.4
[M]- 379.25168 197.4
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.