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]+ 380.258406 197.8
[M+Na]+ 402.240348 201.7
[M-H]- 378.243854 196.9
[M+NH4]+ 397.284953 208.2
[M+K]+ 418.214288 194.3
[M+H-H2O]+ 362.248390 190.1
[M+HCOO]- 424.249331 209.6
[M+CH3COO]- 438.264981 220.4
[M+Na-2H]- 400.225796 193.0
[M]+ 379.25058142 197.4
[M]- 379.25167858 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.